(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

C17H14Cl2N2OS — CID 17195740

IUPAC(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N2OS/c1-11-2-6-14(19)10-15(11)20-17(23)21-16(22)9-5-12-3-7-13(18)8-4-12/h2-10H,1H3,(H2,20,21,22,23)/b9-5+
InChIKeyXUUWHAHJJKQSEI-WEVVVXLNSA-N
MW365.29 g/mol
LogP4.83
Rot. Bonds3

About (E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 17195740) has the molecular formula C17H14Cl2N2OS and a molecular weight of 365.29 g/mol. Its IUPAC name is (E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID17195740
Molecular FormulaC17H14Cl2N2OS
Molecular Weight365.29 g/mol
Exact Mass364.02
IUPAC Name(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2N2OS/c1-11-2-6-14(19)10-15(11)20-17(23)21-16(22)9-5-12-3-7-13(18)8-4-12/h2-10H,1H3,(H2,20,21,22,23)/b9-5+
InChIKeyXUUWHAHJJKQSEI-WEVVVXLNSA-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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Related Compounds

N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4937704
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824
(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 44726118
(E)-3-(4-chlorophenyl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884929
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4008388
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345426
(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6234864
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4942262
3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 884280
(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187128
3-(4-tert-butylphenyl)-N-(5-chloro-2-methylphenyl)prop-2-enamide
CID 4161099
(E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 17104460

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (CID 17195740) is (E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is Cc1ccc(Cl)cc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is XUUWHAHJJKQSEI-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H14Cl2N2OS/c1-11-2-6-14(19)10-15(11)20-17(23)21-16(22)9-5-12-3-7-13(18)8-4-12/h2-10H,1H3,(H2,20,21,22,23)/b9-5+.
What are the key properties of (E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-[(5-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-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 17195740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).