methyl N-cyano-N'-[3-(cyclopentanecarbonylamino)-2-methylphenyl]carbamimidothioate

C16H20N4OS — CID 169361370

IUPACmethyl N-cyano-N'-[3-(cyclopentanecarbonylamino)-2-methylphenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(NC(=O)C2CCCC2)c1C)NC#N
InChIInChI=1S/C16H20N4OS/c1-11-13(19-15(21)12-6-3-4-7-12)8-5-9-14(11)20-16(22-2)18-10-17/h5,8-9,12H,3-4,6-7H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyUYCQVVQYYFZDCZ-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.54
Rot. Bonds3

About methyl N-cyano-N'-[3-(cyclopentanecarbonylamino)-2-methylphenyl]carbamimidothioate

methyl N-cyano-N'-[3-(cyclopentanecarbonylamino)-2-methylphenyl]carbamimidothioate (PubChem CID 169361370) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-(cyclopentanecarbonylamino)-2-methylphenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-(cyclopentanecarbonylamino)-2-methylphenyl]carbamimidothioate
PubChem CID169361370
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Namemethyl N-cyano-N'-[3-(cyclopentanecarbonylamino)-2-methylphenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(NC(=O)C2CCCC2)c1C)NC#N
InChIInChI=1S/C16H20N4OS/c1-11-13(19-15(21)12-6-3-4-7-12)8-5-9-14(11)20-16(22-2)18-10-17/h5,8-9,12H,3-4,6-7H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyUYCQVVQYYFZDCZ-UHFFFAOYSA-N
XLogP3.54
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate
CID 169362064
methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169362063
N-(3-bromo-2-methylphenyl)cyclopentanecarboxamide
CID 103639120
N-[2-(cyclopentanecarbonylamino)phenyl]cyclopentanecarboxamide
CID 837694
methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate
CID 169364868
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
N-(3-acetamido-2-methylphenyl)cyclopropanecarboxamide
CID 46761229
methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate
CID 169363223
ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360189
methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844
methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate
CID 169361936
N-[2-methyl-3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide
CID 46761188

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[3-(cyclopentanecarbonylamino)-2-methylphenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-(cyclopentanecarbonylamino)-2-methylphenyl]carbamimidothioate (CID 169361370) is methyl N-cyano-N'-[3-(cyclopentanecarbonylamino)-2-methylphenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-(cyclopentanecarbonylamino)-2-methylphenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-(cyclopentanecarbonylamino)-2-methylphenyl]carbamimidothioate is CS/C(=N\c1cccc(NC(=O)C2CCCC2)c1C)NC#N.
What is the InChIKey of methyl N-cyano-N'-[3-(cyclopentanecarbonylamino)-2-methylphenyl]carbamimidothioate?
The InChIKey is UYCQVVQYYFZDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-11-13(19-15(21)12-6-3-4-7-12)8-5-9-14(11)20-16(22-2)18-10-17/h5,8-9,12H,3-4,6-7H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of methyl N-cyano-N'-[3-(cyclopentanecarbonylamino)-2-methylphenyl]carbamimidothioate?
methyl N-cyano-N'-[3-(cyclopentanecarbonylamino)-2-methylphenyl]carbamimidothioate has a molecular weight of 316.43 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-(cyclopentanecarbonylamino)-2-methylphenyl]carbamimidothioate is sourced from PubChem (CID 169361370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).