1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea

C17H12ClF3N4S — CID 6038260

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(C#N)cc1
InChIInChI=1S/C17H12ClF3N4S/c1-10(12-4-2-11(9-22)3-5-12)24-25-16(26)23-15-8-13(17(19,20)21)6-7-14(15)18/h2-8H,1H3,(H2,23,25,26)/b24-10-
InChIKeyHSOZKYZKTUWYJQ-VROXFSQNSA-N
MW396.83 g/mol
LogP4.94
Rot. Bonds3

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea (PubChem CID 6038260) has the molecular formula C17H12ClF3N4S and a molecular weight of 396.83 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea
PubChem CID6038260
Molecular FormulaC17H12ClF3N4S
Molecular Weight396.83 g/mol
Exact Mass396.04
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(C#N)cc1
InChIInChI=1S/C17H12ClF3N4S/c1-10(12-4-2-11(9-22)3-5-12)24-25-16(26)23-15-8-13(17(19,20)21)6-7-14(15)18/h2-8H,1H3,(H2,23,25,26)/b24-10-
InChIKeyHSOZKYZKTUWYJQ-VROXFSQNSA-N
XLogP4.94
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 18290324
1-[1-(4-cyanophenyl)ethylideneamino]-3-(3,4-dichlorophenyl)thiourea
CID 3422208
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(1-phenylethylideneamino)oxamide
CID 3457721
1-(2,5-dichlorophenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea
CID 135443528
1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea
CID 4536463
1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 22752085
2-chloro-N-(1-phenylethylideneamino)-5-(trifluoromethyl)aniline
CID 3312956
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
CID 29293314
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethylideneamino]oxamide
CID 5051458
[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea
CID 23024449
2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168600544

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea (CID 6038260) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea is C/C(=N/NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(C#N)cc1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea?
The InChIKey is HSOZKYZKTUWYJQ-VROXFSQNSA-N. The full InChI is InChI=1S/C17H12ClF3N4S/c1-10(12-4-2-11(9-22)3-5-12)24-25-16(26)23-15-8-13(17(19,20)21)6-7-14(15)18/h2-8H,1H3,(H2,23,25,26)/b24-10-.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea has a molecular weight of 396.83 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea is sourced from PubChem (CID 6038260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).