1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea

C11H10ClN5S — CID 135473029

IUPAC1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea
SMILESS=C(N/N=C\c1ccn[nH]1)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN5S/c12-8-1-3-9(4-2-8)15-11(18)17-14-7-10-5-6-13-16-10/h1-7H,(H,13,16)(H2,15,17,18)/b14-7-
InChIKeySDAVTEFGGVMOQR-AUWJEWJLSA-N
MW279.76 g/mol
LogP2.38
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea

1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea (PubChem CID 135473029) has the molecular formula C11H10ClN5S and a molecular weight of 279.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea
PubChem CID135473029
Molecular FormulaC11H10ClN5S
Molecular Weight279.76 g/mol
Exact Mass279.03
IUPAC Name1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea
SMILESS=C(N/N=C\c1ccn[nH]1)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN5S/c12-8-1-3-9(4-2-8)15-11(18)17-14-7-10-5-6-13-16-10/h1-7H,(H,13,16)(H2,15,17,18)/b14-7-
InChIKeySDAVTEFGGVMOQR-AUWJEWJLSA-N
XLogP2.38
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 52.38
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea (CID 135473029) is 1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea is S=C(N/N=C\c1ccn[nH]1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea?
The InChIKey is SDAVTEFGGVMOQR-AUWJEWJLSA-N. The full InChI is InChI=1S/C11H10ClN5S/c12-8-1-3-9(4-2-8)15-11(18)17-14-7-10-5-6-13-16-10/h1-7H,(H,13,16)(H2,15,17,18)/b14-7-.
What are the key properties of 1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea?
1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea has a molecular weight of 279.76 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea is sourced from PubChem (CID 135473029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).