1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea

C17H15Cl2N3OS — CID 9469023

IUPAC1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea
SMILESCc1ccc(/C=C/C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C17H15Cl2N3OS/c1-11-2-3-12(10-15(11)19)4-9-16(23)21-22-17(24)20-14-7-5-13(18)6-8-14/h2-10H,1H3,(H,21,23)(H2,20,22,24)/b9-4+
InChIKeyOGJXMLBCEZKGDL-RUDMXATFSA-N
MW380.30 g/mol
LogP4.33
Rot. Bonds3

About 1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea

1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea (PubChem CID 9469023) has the molecular formula C17H15Cl2N3OS and a molecular weight of 380.30 g/mol. Its IUPAC name is 1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea
PubChem CID9469023
Molecular FormulaC17H15Cl2N3OS
Molecular Weight380.30 g/mol
Exact Mass379.03
IUPAC Name1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea
SMILESCc1ccc(/C=C/C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C17H15Cl2N3OS/c1-11-2-3-12(10-15(11)19)4-9-16(23)21-22-17(24)20-14-7-5-13(18)6-8-14/h2-10H,1H3,(H,21,23)(H2,20,22,24)/b9-4+
InChIKeyOGJXMLBCEZKGDL-RUDMXATFSA-N
XLogP4.33
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

Analyze 1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 9469163
1-(4-chlorophenyl)-3-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9468937
(E)-3-(3-amino-4-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 39433531
1-(3-chlorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiourea
CID 9480295
3-chloro-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]benzohydrazide
CID 9475643
(E)-3-(3-chloro-4-methylphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783784
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 26375311
(E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide
CID 24659674
(E)-N-(3-acetamido-4-methylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 54777513
(E)-3-(3-chloro-4-methoxyphenyl)-N-(4-chlorophenyl)prop-2-enamide
CID 51057389
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
(E)-3-(3-chloro-4-methylphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26695081

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea (CID 9469023) is 1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea is Cc1ccc(/C=C/C(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea?
The InChIKey is OGJXMLBCEZKGDL-RUDMXATFSA-N. The full InChI is InChI=1S/C17H15Cl2N3OS/c1-11-2-3-12(10-15(11)19)4-9-16(23)21-22-17(24)20-14-7-5-13(18)6-8-14/h2-10H,1H3,(H,21,23)(H2,20,22,24)/b9-4+.
What are the key properties of 1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea?
1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea has a molecular weight of 380.30 g/mol, XLogP of 4.33, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 9469023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).