tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate

C11H22N2O2S — CID 61338393

IUPACtert-butyl N-(3-carbamothioylpentan-3-yl)carbamate
SMILESCCC(CC)(NC(=O)OC(C)(C)C)C(N)=S
InChIInChI=1S/C11H22N2O2S/c1-6-11(7-2,8(12)16)13-9(14)15-10(3,4)5/h6-7H2,1-5H3,(H2,12,16)(H,13,14)
InChIKeyIGWLSRPJAWOLKP-UHFFFAOYSA-N
MW246.38 g/mol
LogP2.36
Rot. Bonds4

About tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate

tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate (PubChem CID 61338393) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-carbamothioylpentan-3-yl)carbamate
PubChem CID61338393
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Nametert-butyl N-(3-carbamothioylpentan-3-yl)carbamate
SMILESCCC(CC)(NC(=O)OC(C)(C)C)C(N)=S
InChIInChI=1S/C11H22N2O2S/c1-6-11(7-2,8(12)16)13-9(14)15-10(3,4)5/h6-7H2,1-5H3,(H2,12,16)(H,13,14)
InChIKeyIGWLSRPJAWOLKP-UHFFFAOYSA-N
XLogP2.36
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate
CID 71907535
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoic acid
CID 2762257
tert-butyl N-(3-ethyl-8-fluoro-4-oxooctan-3-yl)carbamate
CID 149379018
(5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 11056213
benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 19011458
3-(3-carbamothioylpentan-3-yl)-1,1-diethylurea
CID 79161961
tert-butyl N-ethoxycarbothioylcarbamate
CID 130015339
tert-butyl N-[3-(hydroxymethyl)pentan-3-yl]carbamate
CID 62517962
N-(3-carbamothioylpentan-3-yl)-2-ethoxyacetamide
CID 61121561
tert-butyl (6S)-6,7-diamino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-sulfanylideneheptanoate
CID 87186011
tert-butyl N-(1-amino-2-methylpropan-2-yl)carbamate;hydrochloride
CID 45072479
ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134372681

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate?
The IUPAC name of tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate (CID 61338393) is tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate is CCC(CC)(NC(=O)OC(C)(C)C)C(N)=S.
What is the InChIKey of tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate?
The InChIKey is IGWLSRPJAWOLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-6-11(7-2,8(12)16)13-9(14)15-10(3,4)5/h6-7H2,1-5H3,(H2,12,16)(H,13,14).
What are the key properties of tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate?
tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate has a molecular weight of 246.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate is sourced from PubChem (CID 61338393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).