1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea

C24H17ClF3N5S — CID 6904021

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIInChI=1S/C24H17ClF3N5S/c25-20-12-11-18(24(26,27)28)13-21(20)30-23(34)31-29-14-17-15-33(19-9-5-2-6-10-19)32-22(17)16-7-3-1-4-8-16/h1-15H,(H2,30,31,34)/b29-14+
InChIKeyCBLUUYMBEAPIAO-IPPBACCNSA-N
MW499.95 g/mol
LogP6.53
Rot. Bonds5

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea (PubChem CID 6904021) has the molecular formula C24H17ClF3N5S and a molecular weight of 499.95 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
PubChem CID6904021
Molecular FormulaC24H17ClF3N5S
Molecular Weight499.95 g/mol
Exact Mass499.08
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIInChI=1S/C24H17ClF3N5S/c25-20-12-11-18(24(26,27)28)13-21(20)30-23(34)31-29-14-17-15-33(19-9-5-2-6-10-19)32-22(17)16-7-3-1-4-8-16/h1-15H,(H2,30,31,34)/b29-14+
InChIKeyCBLUUYMBEAPIAO-IPPBACCNSA-N
XLogP6.53
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.95
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea (CID 6904021) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea is FC(F)(F)c1ccc(Cl)c(NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea?
The InChIKey is CBLUUYMBEAPIAO-IPPBACCNSA-N. The full InChI is InChI=1S/C24H17ClF3N5S/c25-20-12-11-18(24(26,27)28)13-21(20)30-23(34)31-29-14-17-15-33(19-9-5-2-6-10-19)32-22(17)16-7-3-1-4-8-16/h1-15H,(H2,30,31,34)/b29-14+.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea has a molecular weight of 499.95 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 6904021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).