1-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea

C17H16ClN3S — CID 18274297

IUPAC1-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N/N=C/C=C/c1ccccc1
InChIInChI=1S/C17H16ClN3S/c1-13-15(18)10-5-11-16(13)20-17(22)21-19-12-6-9-14-7-3-2-4-8-14/h2-12H,1H3,(H2,20,21,22)/b9-6+,19-12+
InChIKeyJNDIWTBTSKCZST-YKIVCEQRSA-N
MW329.86 g/mol
LogP4.63
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea

1-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea (PubChem CID 18274297) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
PubChem CID18274297
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N/N=C/C=C/c1ccccc1
InChIInChI=1S/C17H16ClN3S/c1-13-15(18)10-5-11-16(13)20-17(22)21-19-12-6-9-14-7-3-2-4-8-14/h2-12H,1H3,(H2,20,21,22)/b9-6+,19-12+
InChIKeyJNDIWTBTSKCZST-YKIVCEQRSA-N
XLogP4.63
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 54.63
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-(2-methylphenyl)-3-[[(Z)-3-phenylprop-2-enylidene]amino]thiourea
CID 129432045
1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea
CID 6043094
1-(3-chloro-2-methylphenyl)-3-(4-phenylbut-3-en-2-ylideneamino)thiourea
CID 4230604
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 905189
1-amino-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 14690561
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea
CID 6797295
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
1-(3-chloro-2-methylphenyl)-3-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]thiourea
CID 9316266
1-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
CID 135702151
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345426
1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea
CID 92879097

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea (CID 18274297) is 1-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea is Cc1c(Cl)cccc1NC(=S)N/N=C/C=C/c1ccccc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea?
The InChIKey is JNDIWTBTSKCZST-YKIVCEQRSA-N. The full InChI is InChI=1S/C17H16ClN3S/c1-13-15(18)10-5-11-16(13)20-17(22)21-19-12-6-9-14-7-3-2-4-8-14/h2-12H,1H3,(H2,20,21,22)/b9-6+,19-12+.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea has a molecular weight of 329.86 g/mol, XLogP of 4.63, 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-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea is sourced from PubChem (CID 18274297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).