2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate

C15H19N5O3S — CID 169363544

IUPAC2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate
SMILESCS/C(=N\c1ccccc1C(=O)NNC(=O)OCC(C)C)NC#N
InChIInChI=1S/C15H19N5O3S/c1-10(2)8-23-15(22)20-19-13(21)11-6-4-5-7-12(11)18-14(24-3)17-9-16/h4-7,10H,8H2,1-3H3,(H,17,18)(H,19,21)(H,20,22)
InChIKeyBMBITTWNWHZZCK-UHFFFAOYSA-N
MW349.42 g/mol
LogP2.13
Rot. Bonds4

About 2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate

2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate (PubChem CID 169363544) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate
PubChem CID169363544
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate
SMILESCS/C(=N\c1ccccc1C(=O)NNC(=O)OCC(C)C)NC#N
InChIInChI=1S/C15H19N5O3S/c1-10(2)8-23-15(22)20-19-13(21)11-6-4-5-7-12(11)18-14(24-3)17-9-16/h4-7,10H,8H2,1-3H3,(H,17,18)(H,19,21)(H,20,22)
InChIKeyBMBITTWNWHZZCK-UHFFFAOYSA-N
XLogP2.13
TPSA115.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360189
methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate
CID 169364868
methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate
CID 169363223
methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169360799
methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate
CID 169363023
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid
CID 169364221
methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169362063
methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate
CID 169362629
methyl 5-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]furan-2-carboxylate
CID 169363363
ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate
CID 169362309
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid
CID 169364570

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate?
The IUPAC name of 2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate (CID 169363544) is 2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate.
What is the SMILES notation for 2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate?
The canonical SMILES for 2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate is CS/C(=N\c1ccccc1C(=O)NNC(=O)OCC(C)C)NC#N.
What is the InChIKey of 2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate?
The InChIKey is BMBITTWNWHZZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-10(2)8-23-15(22)20-19-13(21)11-6-4-5-7-12(11)18-14(24-3)17-9-16/h4-7,10H,8H2,1-3H3,(H,17,18)(H,19,21)(H,20,22).
What are the key properties of 2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate?
2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate has a molecular weight of 349.42 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate is sourced from PubChem (CID 169363544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).