3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide

C18H15Cl2N3O2S — CID 4938361

IUPAC3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)NNC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl2N3O2S/c19-14-8-5-12(6-9-14)11-17(25)22-23-18(26)21-16(24)10-7-13-3-1-2-4-15(13)20/h1-10H,11H2,(H,22,25)(H2,21,23,24,26)
InChIKeyZPYRLNXGZVWMDG-UHFFFAOYSA-N
MW408.31 g/mol
LogP3.27
Rot. Bonds4

About 3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide

3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide (PubChem CID 4938361) has the molecular formula C18H15Cl2N3O2S and a molecular weight of 408.31 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide
PubChem CID4938361
Molecular FormulaC18H15Cl2N3O2S
Molecular Weight408.31 g/mol
Exact Mass407.03
IUPAC Name3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)NNC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl2N3O2S/c19-14-8-5-12(6-9-14)11-17(25)22-23-18(26)21-16(24)10-7-13-3-1-2-4-15(13)20/h1-10H,11H2,(H,22,25)(H2,21,23,24,26)
InChIKeyZPYRLNXGZVWMDG-UHFFFAOYSA-N
XLogP3.27
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide
CID 6234500
4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
CID 4510028
3-(2-chlorophenyl)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]prop-2-enamide
CID 4509819
(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187410
3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide
CID 4509356
(E)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227694
(E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6134648
3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
(E)-3-(2-chlorophenyl)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 6134653
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4927313
(E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6126200
3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide
CID 4927202

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide (CID 4938361) is 3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide is O=C(C=Cc1ccccc1Cl)NC(=S)NNC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide?
The InChIKey is ZPYRLNXGZVWMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O2S/c19-14-8-5-12(6-9-14)11-17(25)22-23-18(26)21-16(24)10-7-13-3-1-2-4-15(13)20/h1-10H,11H2,(H,22,25)(H2,21,23,24,26).
What are the key properties of 3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide?
3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide has a molecular weight of 408.31 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4938361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).