tert-butyl N-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylphenyl]methyl]carbamate

C16H22N4O2S — CID 169364178

IUPACtert-butyl N-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylphenyl]methyl]carbamate
SMILESCS/C(=N\c1cc(C)cc(CNC(=O)OC(C)(C)C)c1)NC#N
InChIInChI=1S/C16H22N4O2S/c1-11-6-12(9-18-15(21)22-16(2,3)4)8-13(7-11)20-14(23-5)19-10-17/h6-8H,9H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyVCMSQIHDAWUSEJ-UHFFFAOYSA-N
MW334.45 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl N-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylphenyl]methyl]carbamate

tert-butyl N-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylphenyl]methyl]carbamate (PubChem CID 169364178) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is tert-butyl N-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylphenyl]methyl]carbamate
PubChem CID169364178
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Nametert-butyl N-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylphenyl]methyl]carbamate
SMILESCS/C(=N\c1cc(C)cc(CNC(=O)OC(C)(C)C)c1)NC#N
InChIInChI=1S/C16H22N4O2S/c1-11-6-12(9-18-15(21)22-16(2,3)4)8-13(7-11)20-14(23-5)19-10-17/h6-8H,9H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyVCMSQIHDAWUSEJ-UHFFFAOYSA-N
XLogP3.44
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylphenyl]methyl]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

methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
tert-butyl N-[(2-methyl-6-oxo-1H-pyridin-4-yl)methyl]carbamate
CID 164643510
tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate
CID 22476025
methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate
CID 169361503
methyl 4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxybenzoate
CID 169364694
tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate
CID 162755942
methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360643
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylphenyl]methyl]carbamate (CID 169364178) is tert-butyl N-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylphenyl]methyl]carbamate is CS/C(=N\c1cc(C)cc(CNC(=O)OC(C)(C)C)c1)NC#N.
What is the InChIKey of tert-butyl N-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylphenyl]methyl]carbamate?
The InChIKey is VCMSQIHDAWUSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11-6-12(9-18-15(21)22-16(2,3)4)8-13(7-11)20-14(23-5)19-10-17/h6-8H,9H2,1-5H3,(H,18,21)(H,19,20).
What are the key properties of tert-butyl N-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylphenyl]methyl]carbamate?
tert-butyl N-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylphenyl]methyl]carbamate has a molecular weight of 334.45 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylphenyl]methyl]carbamate is sourced from PubChem (CID 169364178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).