N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide

C17H16N2O2S — CID 884426

IUPACN-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCc1ccc(NC(=S)NC(=O)C=Cc2ccccc2)c(O)c1
InChIInChI=1S/C17H16N2O2S/c1-12-7-9-14(15(20)11-12)18-17(22)19-16(21)10-8-13-5-3-2-4-6-13/h2-11,20H,1H3,(H2,18,19,21,22)
InChIKeyLCQYJCXQFVPXCC-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.23
Rot. Bonds3

About N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide

N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 884426) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID884426
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCc1ccc(NC(=S)NC(=O)C=Cc2ccccc2)c(O)c1
InChIInChI=1S/C17H16N2O2S/c1-12-7-9-14(15(20)11-12)18-17(22)19-16(21)10-8-13-5-3-2-4-6-13/h2-11,20H,1H3,(H2,18,19,21,22)
InChIKeyLCQYJCXQFVPXCC-UHFFFAOYSA-N
XLogP3.23
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 884427
(E)-3-(4-chlorophenyl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884929
N-(2-hydroxy-4-methylphenyl)-3-phenylprop-2-enamide
CID 4248844
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 960081
3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884048
N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683
(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 44726118
(E)-3-(4-fluorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
CID 920860
(E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1394955
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 905189
N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 3263463
N-[(2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 871823

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide (CID 884426) is N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide is Cc1ccc(NC(=S)NC(=O)C=Cc2ccccc2)c(O)c1.
What is the InChIKey of N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is LCQYJCXQFVPXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-12-7-9-14(15(20)11-12)18-17(22)19-16(21)10-8-13-5-3-2-4-6-13/h2-11,20H,1H3,(H2,18,19,21,22).
What are the key properties of N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 312.39 g/mol, XLogP of 3.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 884426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).