tert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate

C18H27N3O2S — CID 22981119

IUPACtert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cccc(NC(N)=S)c2)CCCCC1
InChIInChI=1S/C18H27N3O2S/c1-17(2,3)23-16(22)21-18(10-5-4-6-11-18)13-8-7-9-14(12-13)20-15(19)24/h7-9,12H,4-6,10-11H2,1-3H3,(H,21,22)(H3,19,20,24)
InChIKeyRGGWWSVJFLUVKA-UHFFFAOYSA-N
MW349.50 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate

tert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate (PubChem CID 22981119) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate
PubChem CID22981119
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Nametert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cccc(NC(N)=S)c2)CCCCC1
InChIInChI=1S/C18H27N3O2S/c1-17(2,3)23-16(22)21-18(10-5-4-6-11-18)13-8-7-9-14(12-13)20-15(19)24/h7-9,12H,4-6,10-11H2,1-3H3,(H,21,22)(H3,19,20,24)
InChIKeyRGGWWSVJFLUVKA-UHFFFAOYSA-N
XLogP4.03
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[3-[(N'-nitrocarbamimidoyl)amino]phenyl]cyclopentyl]carbamate
CID 173221400
tert-butyl N-[1-(3-aminophenyl)cyclobutyl]carbamate
CID 22981091
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid
CID 172639068
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]benzoate
CID 118564830
tert-butyl N-[1-[4-[(3-chlorobenzoyl)amino]phenyl]cyclobutyl]carbamate
CID 138554710
tert-butyl N-[1-(3-bromo-4-fluorophenyl)cyclobutyl]carbamate
CID 129056408
tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate
CID 118996733
tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 70298157
tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate
CID 46856381
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylphenyl)azetidine-1-carboxylate
CID 166608186
tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate (CID 22981119) is tert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1(c2cccc(NC(N)=S)c2)CCCCC1.
What is the InChIKey of tert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate?
The InChIKey is RGGWWSVJFLUVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-17(2,3)23-16(22)21-18(10-5-4-6-11-18)13-8-7-9-14(12-13)20-15(19)24/h7-9,12H,4-6,10-11H2,1-3H3,(H,21,22)(H3,19,20,24).
What are the key properties of tert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate?
tert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate has a molecular weight of 349.50 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(carbamothioylamino)phenyl]cyclohexyl]carbamate is sourced from PubChem (CID 22981119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).