(E)-3-(4-chlorophenyl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide

C16H14ClN3OS — CID 885245

IUPAC(E)-3-(4-chlorophenyl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide
SMILESCc1ccnc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClN3OS/c1-11-8-9-18-14(10-11)19-16(22)20-15(21)7-4-12-2-5-13(17)6-3-12/h2-10H,1H3,(H2,18,19,20,21,22)/b7-4+
InChIKeyHJSCLBBTNDGTOZ-QPJJXVBHSA-N
MW331.83 g/mol
LogP3.57
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide (PubChem CID 885245) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide
PubChem CID885245
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name(E)-3-(4-chlorophenyl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide
SMILESCc1ccnc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClN3OS/c1-11-8-9-18-14(10-11)19-16(22)20-15(21)7-4-12-2-5-13(17)6-3-12/h2-10H,1H3,(H2,18,19,20,21,22)/b7-4+
InChIKeyHJSCLBBTNDGTOZ-QPJJXVBHSA-N
XLogP3.57
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide (CID 885245) is (E)-3-(4-chlorophenyl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide is Cc1ccnc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide?
The InChIKey is HJSCLBBTNDGTOZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c1-11-8-9-18-14(10-11)19-16(22)20-15(21)7-4-12-2-5-13(17)6-3-12/h2-10H,1H3,(H2,18,19,20,21,22)/b7-4+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide has a molecular weight of 331.83 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[(4-methyl-2-pyridinyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 885245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).