tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate

C16H24N2O3S — CID 170912768

IUPACtert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNC(=O)c1ccccc1S
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)21-15(20)18-11-7-6-10-17-14(19)12-8-4-5-9-13(12)22/h4-5,8-9,22H,6-7,10-11H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyANCOVJLCQMJMDJ-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.01
Rot. Bonds6

About tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate

tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate (PubChem CID 170912768) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate
PubChem CID170912768
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Nametert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNC(=O)c1ccccc1S
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)21-15(20)18-11-7-6-10-17-14(19)12-8-4-5-9-13(12)22/h4-5,8-9,22H,6-7,10-11H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyANCOVJLCQMJMDJ-UHFFFAOYSA-N
XLogP3.01
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate
CID 108921617
tert-butyl N-[2-[(2-hydroxybenzoyl)amino]ethyl]carbamate
CID 47456092
2-sulfanyl-N-[6-[1-(2-sulfanylphenyl)ethenylamino]hexyl]benzamide
CID 126714257
tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate
CID 88873514
tert-butyl N-[3-oxo-3-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]propyl]carbamate
CID 108921622
tert-butyl N-[3-oxo-3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylamino]propyl]carbamate
CID 108920923
tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918701
tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate
CID 108918760
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
tert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate
CID 104932608
N-(2-methoxy-2-methylpropyl)-2-sulfanylbenzamide
CID 107034954
N-[2-[(2-methoxyacetyl)amino]ethyl]-2-sulfanylbenzamide
CID 108542258

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate (CID 170912768) is tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCNC(=O)c1ccccc1S.
What is the InChIKey of tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate?
The InChIKey is ANCOVJLCQMJMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-16(2,3)21-15(20)18-11-7-6-10-17-14(19)12-8-4-5-9-13(12)22/h4-5,8-9,22H,6-7,10-11H2,1-3H3,(H,17,19)(H,18,20).
What are the key properties of tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate?
tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate has a molecular weight of 324.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate is sourced from PubChem (CID 170912768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).