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

C17H16ClN3OS — CID 9480295

IUPAC1-(3-chlorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiourea
SMILESCc1ccc(/C=C/C(=O)NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H16ClN3OS/c1-12-5-7-13(8-6-12)9-10-16(22)20-21-17(23)19-15-4-2-3-14(18)11-15/h2-11H,1H3,(H,20,22)(H2,19,21,23)/b10-9+
InChIKeyKVGHPAWRAQFYCY-MDZDMXLPSA-N
MW345.86 g/mol
LogP3.68
Rot. Bonds3

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

1-(3-chlorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiourea (PubChem CID 9480295) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiourea
PubChem CID9480295
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name1-(3-chlorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiourea
SMILESCc1ccc(/C=C/C(=O)NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H16ClN3OS/c1-12-5-7-13(8-6-12)9-10-16(22)20-21-17(23)19-15-4-2-3-14(18)11-15/h2-11H,1H3,(H,20,22)(H2,19,21,23)/b10-9+
InChIKeyKVGHPAWRAQFYCY-MDZDMXLPSA-N
XLogP3.68
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 53.68
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'}

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Related Compounds

1-(3-chlorophenyl)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9480211
3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119
1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9480112
3-(4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 692427
(E)-3-(4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 692428
1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea
CID 75087498
(E)-N-(3-acetamidophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 7741781
1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea
CID 9469023
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235148
(Z)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2133230
3-phenyl-N-[2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 2829965
methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiourea (CID 9480295) is 1-(3-chlorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiourea is Cc1ccc(/C=C/C(=O)NNC(=S)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiourea?
The InChIKey is KVGHPAWRAQFYCY-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-12-5-7-13(8-6-12)9-10-16(22)20-21-17(23)19-15-4-2-3-14(18)11-15/h2-11H,1H3,(H,20,22)(H2,19,21,23)/b10-9+.
What are the key properties of 1-(3-chlorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiourea?
1-(3-chlorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiourea has a molecular weight of 345.86 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 9480295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).