1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea

C18H18ClN3S — CID 6043094

IUPAC1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea
SMILESCC(/C=C/c1ccccc1)=N/NC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C18H18ClN3S/c1-13(11-12-15-7-4-3-5-8-15)21-22-18(23)20-17-10-6-9-16(19)14(17)2/h3-12H,1-2H3,(H2,20,22,23)/b12-11+,21-13-
InChIKeyJPCLWMBCEMJGRH-CMBOEDIMSA-N
MW343.88 g/mol
LogP5.02
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea

1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea (PubChem CID 6043094) has the molecular formula C18H18ClN3S and a molecular weight of 343.88 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea
PubChem CID6043094
Molecular FormulaC18H18ClN3S
Molecular Weight343.88 g/mol
Exact Mass343.09
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea
SMILESCC(/C=C/c1ccccc1)=N/NC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C18H18ClN3S/c1-13(11-12-15-7-4-3-5-8-15)21-22-18(23)20-17-10-6-9-16(19)14(17)2/h3-12H,1-2H3,(H2,20,22,23)/b12-11+,21-13-
InChIKeyJPCLWMBCEMJGRH-CMBOEDIMSA-N
XLogP5.02
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.88
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-chloro-2-methylphenyl)-3-(4-phenylbut-3-en-2-ylideneamino)thiourea
CID 4230604
1-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 18274297
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 905189
1-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea
CID 4989240
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345426
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5155564
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
(E)-N-(3-chloro-2-methylphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 9414069
1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
CID 3919934
1-(3-chloro-2-methylphenyl)-3-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]thiourea
CID 9316266
N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4000939

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea (CID 6043094) is 1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea is CC(/C=C/c1ccccc1)=N/NC(=S)Nc1cccc(Cl)c1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea?
The InChIKey is JPCLWMBCEMJGRH-CMBOEDIMSA-N. The full InChI is InChI=1S/C18H18ClN3S/c1-13(11-12-15-7-4-3-5-8-15)21-22-18(23)20-17-10-6-9-16(19)14(17)2/h3-12H,1-2H3,(H2,20,22,23)/b12-11+,21-13-.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea has a molecular weight of 343.88 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea is sourced from PubChem (CID 6043094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).