2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide

C17H16ClN3O2S2 — CID 17195694

IUPAC2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c(C(N)=O)c1C
InChIInChI=1S/C17H16ClN3O2S2/c1-9-10(2)25-16(14(9)15(19)23)21-17(24)20-13(22)8-5-11-3-6-12(18)7-4-11/h3-8H,1-2H3,(H2,19,23)(H2,20,21,22,24)/b8-5+
InChIKeyHVEOOPCKFOMMDG-VMPITWQZSA-N
MW393.92 g/mol
LogP3.64
Rot. Bonds4

About 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide

2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide (PubChem CID 17195694) has the molecular formula C17H16ClN3O2S2 and a molecular weight of 393.92 g/mol. Its IUPAC name is 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
PubChem CID17195694
Molecular FormulaC17H16ClN3O2S2
Molecular Weight393.92 g/mol
Exact Mass393.04
IUPAC Name2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c(C(N)=O)c1C
InChIInChI=1S/C17H16ClN3O2S2/c1-9-10(2)25-16(14(9)15(19)23)21-17(24)20-13(22)8-5-11-3-6-12(18)7-4-11/h3-8H,1-2H3,(H2,19,23)(H2,20,21,22,24)/b8-5+
InChIKeyHVEOOPCKFOMMDG-VMPITWQZSA-N
XLogP3.64
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17195673
4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxamide
CID 3541829
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 898942
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345426
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 6159506
2-[3-(4-propan-2-ylphenyl)prop-2-enoylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4505182
2-[[2-(4-chlorophenyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 692952
2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 17168969
(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740
5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide
CID 4509123
2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4950387
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide (CID 17195694) is 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide is Cc1sc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c(C(N)=O)c1C.
What is the InChIKey of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is HVEOOPCKFOMMDG-VMPITWQZSA-N. The full InChI is InChI=1S/C17H16ClN3O2S2/c1-9-10(2)25-16(14(9)15(19)23)21-17(24)20-13(22)8-5-11-3-6-12(18)7-4-11/h3-8H,1-2H3,(H2,19,23)(H2,20,21,22,24)/b8-5+.
What are the key properties of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 393.92 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 17195694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).