tert-butyl N-[(4-carbamothioylcyclohexyl)methyl]carbamate;tert-butyl N-[(4-carbamoylcyclohexyl)methyl]carbamate;tert-butyl N-[[4-(1,3-thiazol-2-yl)cyclohexyl]methyl]carbamate;methane

C42H76N6O7S2 — CID 158382786

IUPACtert-butyl N-[(4-carbamothioylcyclohexyl)methyl]carbamate;tert-butyl N-[(4-carbamoylcyclohexyl)methyl]carbamate;tert-butyl N-[[4-(1,3-thiazol-2-yl)cyclohexyl]methyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)NCC1CCC(C(N)=O)CC1.CC(C)(C)OC(=O)NCC1CCC(C(N)=S)CC1.CC(C)(C)OC(=O)NCC1CCC(c2nccs2)CC1
InChIInChI=1S/C15H24N2O2S.C13H24N2O3.C13H24N2O2S.CH4/c1-15(2,3)19-14(18)17-10-11-4-6-12(7-5-11)13-16-8-9-20-13;1-13(2,3)18-12(17)15-8-9-4-6-10(7-5-9)11(14)16;1-13(2,3)17-12(16)15-8-9-4-6-10(7-5-9)11(14)18;/h8-9,11-12H,4-7,10H2,1-3H3,(H,17,18);9-10H,4-8H2,1-3H3,(H2,14,16)(H,15,17);9-10H,4-8H2,1-3H3,(H2,14,18)(H,15,16);1H4
InChIKeyGVZRCEKRGHMINC-UHFFFAOYSA-N
MW841.24 g/mol
LogP8.98
Rot. Bonds9

About tert-butyl N-[(4-carbamothioylcyclohexyl)methyl]carbamate;tert-butyl N-[(4-carbamoylcyclohexyl)methyl]carbamate;tert-butyl N-[[4-(1,3-thiazol-2-yl)cyclohexyl]methyl]carbamate;methane

tert-butyl N-[(4-carbamothioylcyclohexyl)methyl]carbamate;tert-butyl N-[(4-carbamoylcyclohexyl)methyl]carbamate;tert-butyl N-[[4-(1,3-thiazol-2-yl)cyclohexyl]methyl]carbamate;methane (PubChem CID 158382786) has the molecular formula C42H76N6O7S2 and a molecular weight of 841.24 g/mol. Its IUPAC name is tert-butyl N-[(4-carbamothioylcyclohexyl)methyl]carbamate;tert-butyl N-[(4-carbamoylcyclohexyl)methyl]carbamate;tert-butyl N-[[4-(1,3-thiazol-2-yl)cyclohexyl]methyl]carbamate;methane.

Molecular Properties

Compound Nametert-butyl N-[(4-carbamothioylcyclohexyl)methyl]carbamate;tert-butyl N-[(4-carbamoylcyclohexyl)methyl]carbamate;tert-butyl N-[[4-(1,3-thiazol-2-yl)cyclohexyl]methyl]carbamate;methane
PubChem CID158382786
Molecular FormulaC42H76N6O7S2
Molecular Weight841.24 g/mol
Exact Mass840.52
IUPAC Nametert-butyl N-[(4-carbamothioylcyclohexyl)methyl]carbamate;tert-butyl N-[(4-carbamoylcyclohexyl)methyl]carbamate;tert-butyl N-[[4-(1,3-thiazol-2-yl)cyclohexyl]methyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)NCC1CCC(C(N)=O)CC1.CC(C)(C)OC(=O)NCC1CCC(C(N)=S)CC1.CC(C)(C)OC(=O)NCC1CCC(c2nccs2)CC1
InChIInChI=1S/C15H24N2O2S.C13H24N2O3.C13H24N2O2S.CH4/c1-15(2,3)19-14(18)17-10-11-4-6-12(7-5-11)13-16-8-9-20-13;1-13(2,3)18-12(17)15-8-9-4-6-10(7-5-9)11(14)16;1-13(2,3)17-12(16)15-8-9-4-6-10(7-5-9)11(14)18;/h8-9,11-12H,4-7,10H2,1-3H3,(H,17,18);9-10H,4-8H2,1-3H3,(H2,14,16)(H,15,17);9-10H,4-8H2,1-3H3,(H2,14,18)(H,15,16);1H4
InChIKeyGVZRCEKRGHMINC-UHFFFAOYSA-N
XLogP8.98
TPSA196.99 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.24
LogP ≤ 58.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[(4-carbamothioylcyclohexyl)methyl]carbamate;tert-butyl N-[(4-carbamoylcyclohexyl)methyl]carbamate;tert-butyl N-[[4-(1,3-thiazol-2-yl)cyclohexyl]methyl]carbamate;methane with MolForge

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Related Compounds

tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperidin-4-yl]methyl]carbamate
CID 71632474
tert-butyl N-[[4-(4-aminophenyl)cyclohexyl]methyl]carbamate
CID 59464204
tert-butyl N-[[4-(2-aminoacetyl)cyclohexyl]methyl]carbamate
CID 82379242
tert-butyl N-[[(2R)-1-[(1R)-1-(1,3-thiazol-2-yl)ethyl]pyrrolidin-2-yl]methyl]carbamate
CID 97175606
tert-butyl N-[[(2S)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pyrrolidin-2-yl]methyl]carbamate
CID 129460547
tert-butyl N-[2-(1,3-thiazol-2-ylamino)ethyl]carbamate
CID 115595638
2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 106490223
tert-butyl N-[[4-(hydrazinecarbonyl)cyclohexyl]methyl]carbamate;methane;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 162100477
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
[4-(1,3-thiazol-2-yl)cyclohexyl]methanamine;hydrochloride
CID 158523431

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-carbamothioylcyclohexyl)methyl]carbamate;tert-butyl N-[(4-carbamoylcyclohexyl)methyl]carbamate;tert-butyl N-[[4-(1,3-thiazol-2-yl)cyclohexyl]methyl]carbamate;methane?
The IUPAC name of tert-butyl N-[(4-carbamothioylcyclohexyl)methyl]carbamate;tert-butyl N-[(4-carbamoylcyclohexyl)methyl]carbamate;tert-butyl N-[[4-(1,3-thiazol-2-yl)cyclohexyl]methyl]carbamate;methane (CID 158382786) is tert-butyl N-[(4-carbamothioylcyclohexyl)methyl]carbamate;tert-butyl N-[(4-carbamoylcyclohexyl)methyl]carbamate;tert-butyl N-[[4-(1,3-thiazol-2-yl)cyclohexyl]methyl]carbamate;methane.
What is the SMILES notation for tert-butyl N-[(4-carbamothioylcyclohexyl)methyl]carbamate;tert-butyl N-[(4-carbamoylcyclohexyl)methyl]carbamate;tert-butyl N-[[4-(1,3-thiazol-2-yl)cyclohexyl]methyl]carbamate;methane?
The canonical SMILES for tert-butyl N-[(4-carbamothioylcyclohexyl)methyl]carbamate;tert-butyl N-[(4-carbamoylcyclohexyl)methyl]carbamate;tert-butyl N-[[4-(1,3-thiazol-2-yl)cyclohexyl]methyl]carbamate;methane is C.CC(C)(C)OC(=O)NCC1CCC(C(N)=O)CC1.CC(C)(C)OC(=O)NCC1CCC(C(N)=S)CC1.CC(C)(C)OC(=O)NCC1CCC(c2nccs2)CC1.
What is the InChIKey of tert-butyl N-[(4-carbamothioylcyclohexyl)methyl]carbamate;tert-butyl N-[(4-carbamoylcyclohexyl)methyl]carbamate;tert-butyl N-[[4-(1,3-thiazol-2-yl)cyclohexyl]methyl]carbamate;methane?
The InChIKey is GVZRCEKRGHMINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S.C13H24N2O3.C13H24N2O2S.CH4/c1-15(2,3)19-14(18)17-10-11-4-6-12(7-5-11)13-16-8-9-20-13;1-13(2,3)18-12(17)15-8-9-4-6-10(7-5-9)11(14)16;1-13(2,3)17-12(16)15-8-9-4-6-10(7-5-9)11(14)18;/h8-9,11-12H,4-7,10H2,1-3H3,(H,17,18);9-10H,4-8H2,1-3H3,(H2,14,16)(H,15,17);9-10H,4-8H2,1-3H3,(H2,14,18)(H,15,16);1H4.
What are the key properties of tert-butyl N-[(4-carbamothioylcyclohexyl)methyl]carbamate;tert-butyl N-[(4-carbamoylcyclohexyl)methyl]carbamate;tert-butyl N-[[4-(1,3-thiazol-2-yl)cyclohexyl]methyl]carbamate;methane?
tert-butyl N-[(4-carbamothioylcyclohexyl)methyl]carbamate;tert-butyl N-[(4-carbamoylcyclohexyl)methyl]carbamate;tert-butyl N-[[4-(1,3-thiazol-2-yl)cyclohexyl]methyl]carbamate;methane has a molecular weight of 841.24 g/mol, XLogP of 8.98, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-carbamothioylcyclohexyl)methyl]carbamate;tert-butyl N-[(4-carbamoylcyclohexyl)methyl]carbamate;tert-butyl N-[[4-(1,3-thiazol-2-yl)cyclohexyl]methyl]carbamate;methane is sourced from PubChem (CID 158382786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).