1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea

C18H20ClN3S — CID 7965673

IUPAC1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea
SMILESC/C(=N/NC(=S)Nc1ccc(C(C)C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3S/c1-12(2)14-6-10-17(11-7-14)20-18(23)22-21-13(3)15-4-8-16(19)9-5-15/h4-12H,1-3H3,(H2,20,22,23)/b21-13-
InChIKeySEKCRHWWTGCWEO-BKUYFWCQSA-N
MW345.90 g/mol
LogP5.17
Rot. Bonds4

About 1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea

1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 7965673) has the molecular formula C18H20ClN3S and a molecular weight of 345.90 g/mol. Its IUPAC name is 1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID7965673
Molecular FormulaC18H20ClN3S
Molecular Weight345.90 g/mol
Exact Mass345.11
IUPAC Name1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea
SMILESC/C(=N/NC(=S)Nc1ccc(C(C)C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3S/c1-12(2)14-6-10-17(11-7-14)20-18(23)22-21-13(3)15-4-8-16(19)9-5-15/h4-12H,1-3H3,(H2,20,22,23)/b21-13-
InChIKeySEKCRHWWTGCWEO-BKUYFWCQSA-N
XLogP5.17
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.90
LogP ≤ 55.17
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-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 7965693
[(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea
CID 177464678
1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 4236190
1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 18225939
1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 3475396
1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 3274900
1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea
CID 4547560
(4-chlorophenyl)-(4-propan-2-ylphenyl)methanethione
CID 54470257
1-[1-(4-cyanophenyl)ethylideneamino]-3-(3,4-dichlorophenyl)thiourea
CID 3422208
1-(4-methylphenyl)-3-(1-naphthalen-2-ylethylideneamino)thiourea
CID 789157
1-(2,5-dichlorophenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea
CID 135443528
N-[1-(4-chlorophenyl)ethylideneamino]acetamide
CID 4161102

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea (CID 7965673) is 1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea is C/C(=N/NC(=S)Nc1ccc(C(C)C)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is SEKCRHWWTGCWEO-BKUYFWCQSA-N. The full InChI is InChI=1S/C18H20ClN3S/c1-12(2)14-6-10-17(11-7-14)20-18(23)22-21-13(3)15-4-8-16(19)9-5-15/h4-12H,1-3H3,(H2,20,22,23)/b21-13-.
What are the key properties of 1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 345.90 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 7965673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).