N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide

C17H16N2OS — CID 786683

IUPACN-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCc1ccccc1NC(=S)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C17H16N2OS/c1-13-7-5-6-10-15(13)18-17(21)19-16(20)12-11-14-8-3-2-4-9-14/h2-12H,1H3,(H2,18,19,20,21)
InChIKeyMCTHUBLXODQESB-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.52
Rot. Bonds3

About N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide

N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 786683) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID786683
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC NameN-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCc1ccccc1NC(=S)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C17H16N2OS/c1-13-7-5-6-10-15(13)18-17(21)19-16(20)12-11-14-8-3-2-4-9-14/h2-12H,1H3,(H2,18,19,20,21)
InChIKeyMCTHUBLXODQESB-UHFFFAOYSA-N
XLogP3.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 44726118
ethane;(E)-N-(2-methylphenyl)-3-phenylprop-2-enamide
CID 91574735
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 905189
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 884426
(E)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 884427
(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6240063
N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3263463
(E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 17274609
(Z)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92949934
(E)-N-[cyclopropyl-[(2-methylphenyl)carbamothioylamino]methyl]-3-phenylprop-2-enamide
CID 118181357
(E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 1300388
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide (CID 786683) is N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide is Cc1ccccc1NC(=S)NC(=O)C=Cc1ccccc1.
What is the InChIKey of N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is MCTHUBLXODQESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-13-7-5-6-10-15(13)18-17(21)19-16(20)12-11-14-8-3-2-4-9-14/h2-12H,1H3,(H2,18,19,20,21).
What are the key properties of N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 296.40 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 786683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).