(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

C17H14Cl2N2OS — CID 1345426

IUPAC(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N2OS/c1-11-14(19)3-2-4-15(11)20-17(23)21-16(22)10-7-12-5-8-13(18)9-6-12/h2-10H,1H3,(H2,20,21,22,23)/b10-7+
InChIKeySYOPJJIQFFUKIA-JXMROGBWSA-N
MW365.29 g/mol
LogP4.83
Rot. Bonds3

About (E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 1345426) has the molecular formula C17H14Cl2N2OS and a molecular weight of 365.29 g/mol. Its IUPAC name is (E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID1345426
Molecular FormulaC17H14Cl2N2OS
Molecular Weight365.29 g/mol
Exact Mass364.02
IUPAC Name(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N2OS/c1-11-14(19)3-2-4-15(11)20-17(23)21-16(22)10-7-12-5-8-13(18)9-6-12/h2-10H,1H3,(H2,20,21,22,23)/b10-7+
InChIKeySYOPJJIQFFUKIA-JXMROGBWSA-N
XLogP4.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 54.83
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (CID 1345426) is (E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is Cc1c(Cl)cccc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is SYOPJJIQFFUKIA-JXMROGBWSA-N. The full InChI is InChI=1S/C17H14Cl2N2OS/c1-11-14(19)3-2-4-15(11)20-17(23)21-16(22)10-7-12-5-8-13(18)9-6-12/h2-10H,1H3,(H2,20,21,22,23)/b10-7+.
What are the key properties of (E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 365.29 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 1345426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).