[(Z)-[(Z)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-ylidene]amino]thiourea

C17H16ClN3S — CID 6253079

IUPAC[(Z)-[(Z)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-ylidene]amino]thiourea
SMILESCC(=N/NC(N)=S)/C(=C\c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H16ClN3S/c1-12(20-21-17(19)22)16(14-5-3-2-4-6-14)11-13-7-9-15(18)10-8-13/h2-11H,1H3,(H3,19,21,22)/b16-11+,20-12-
InChIKeyMBZJSPTZMQXEEL-CYUCFKLKSA-N
MW329.86 g/mol
LogP4.09
Rot. Bonds4

About [(Z)-[(Z)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-ylidene]amino]thiourea

[(Z)-[(Z)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-ylidene]amino]thiourea (PubChem CID 6253079) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is [(Z)-[(Z)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[(Z)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-ylidene]amino]thiourea
PubChem CID6253079
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name[(Z)-[(Z)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-ylidene]amino]thiourea
SMILESCC(=N/NC(N)=S)/C(=C\c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H16ClN3S/c1-12(20-21-17(19)22)16(14-5-3-2-4-6-14)11-13-7-9-15(18)10-8-13/h2-11H,1H3,(H3,19,21,22)/b16-11+,20-12-
InChIKeyMBZJSPTZMQXEEL-CYUCFKLKSA-N
XLogP4.09
TPSA50.41 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 ≤ 54.09
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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one
CID 5466800
(1-phenylethylideneamino)thiourea
CID 912962
benzene;[(E)-(4-chlorophenyl)methylideneamino]thiourea;chlororuthenium(1+)
CID 86574279
(NE)-N-[(Z)-3,4-diphenylbut-3-en-2-ylidene]hydroxylamine
CID 12637252
1-chloro-4-[(E)-2-phenylbut-1-enyl]benzene
CID 72793482
N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide
CID 11068273
(E)-N-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316041
1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea
CID 142539195
(Z)-N-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316043
[(Z)-1-(4-phenylphenyl)ethylideneamino]thiourea
CID 5392292
1-chloro-4-(1,2-diphenylethenyl)benzene
CID 58695106
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7675858

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(Z)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-ylidene]amino]thiourea?
The IUPAC name of [(Z)-[(Z)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-ylidene]amino]thiourea (CID 6253079) is [(Z)-[(Z)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-ylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[(Z)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-ylidene]amino]thiourea?
The canonical SMILES for [(Z)-[(Z)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-ylidene]amino]thiourea is CC(=N/NC(N)=S)/C(=C\c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [(Z)-[(Z)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-ylidene]amino]thiourea?
The InChIKey is MBZJSPTZMQXEEL-CYUCFKLKSA-N. The full InChI is InChI=1S/C17H16ClN3S/c1-12(20-21-17(19)22)16(14-5-3-2-4-6-14)11-13-7-9-15(18)10-8-13/h2-11H,1H3,(H3,19,21,22)/b16-11+,20-12-.
What are the key properties of [(Z)-[(Z)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-ylidene]amino]thiourea?
[(Z)-[(Z)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-ylidene]amino]thiourea has a molecular weight of 329.86 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(Z)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-ylidene]amino]thiourea is sourced from PubChem (CID 6253079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).