methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate

C19H20N4OS — CID 169363223

IUPACmethyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate
SMILESCS/C(=N/c1ccccc1C(=O)Nc1ccccc1C(C)C)NC#N
InChIInChI=1S/C19H20N4OS/c1-13(2)14-8-4-6-10-16(14)22-18(24)15-9-5-7-11-17(15)23-19(25-3)21-12-20/h4-11,13H,1-3H3,(H,21,23)(H,22,24)
InChIKeyVHNYXYACALRSAN-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.48
Rot. Bonds4

About methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate

methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate (PubChem CID 169363223) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate
PubChem CID169363223
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Namemethyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate
SMILESCS/C(=N/c1ccccc1C(=O)Nc1ccccc1C(C)C)NC#N
InChIInChI=1S/C19H20N4OS/c1-13(2)14-8-4-6-10-16(14)22-18(24)15-9-5-7-11-17(15)23-19(25-3)21-12-20/h4-11,13H,1-3H3,(H,21,23)(H,22,24)
InChIKeyVHNYXYACALRSAN-UHFFFAOYSA-N
XLogP4.48
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.48
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'}

Analyze methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate
CID 169364868
2-isocyanato-N-(2-propan-2-ylphenyl)benzamide
CID 169354557
2-iodo-N-(2-propan-2-ylphenyl)benzamide
CID 615900
methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169362089
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid
CID 169364570
methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate
CID 169362629
N-(2-propan-2-ylphenyl)benzamide
CID 723391
[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl] acetate
CID 720313
4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid
CID 169364221
2-methoxy-3-methyl-N-(2-propan-2-ylphenyl)benzamide
CID 17101838
2,5-dichloro-N-(2-propan-2-ylphenyl)benzamide
CID 966223
2,5-dihydroxy-N-(2-propan-2-ylphenyl)benzamide
CID 103891803

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate (CID 169363223) is methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate is CS/C(=N/c1ccccc1C(=O)Nc1ccccc1C(C)C)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate?
The InChIKey is VHNYXYACALRSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-13(2)14-8-4-6-10-16(14)22-18(24)15-9-5-7-11-17(15)23-19(25-3)21-12-20/h4-11,13H,1-3H3,(H,21,23)(H,22,24).
What are the key properties of methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate?
methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate has a molecular weight of 352.46 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate is sourced from PubChem (CID 169363223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).