1-[(Z)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-(4-chlorophenyl)thiourea

C11H9BrClN5S — CID 136870142

IUPAC1-[(Z)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-(4-chlorophenyl)thiourea
SMILESS=C(N/N=C\c1[nH]ncc1Br)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H9BrClN5S/c12-9-5-14-17-10(9)6-15-18-11(19)16-8-3-1-7(13)2-4-8/h1-6H,(H,14,17)(H2,16,18,19)/b15-6-
InChIKeyVTBFTOWBOOSSRT-UUASQNMZSA-N
MW358.65 g/mol
LogP3.15
Rot. Bonds3

About 1-[(Z)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-(4-chlorophenyl)thiourea

1-[(Z)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-(4-chlorophenyl)thiourea (PubChem CID 136870142) has the molecular formula C11H9BrClN5S and a molecular weight of 358.65 g/mol. Its IUPAC name is 1-[(Z)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-(4-chlorophenyl)thiourea
PubChem CID136870142
Molecular FormulaC11H9BrClN5S
Molecular Weight358.65 g/mol
Exact Mass356.95
IUPAC Name1-[(Z)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-(4-chlorophenyl)thiourea
SMILESS=C(N/N=C\c1[nH]ncc1Br)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H9BrClN5S/c12-9-5-14-17-10(9)6-15-18-11(19)16-8-3-1-7(13)2-4-8/h1-6H,(H,14,17)(H2,16,18,19)/b15-6-
InChIKeyVTBFTOWBOOSSRT-UUASQNMZSA-N
XLogP3.15
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.65
LogP ≤ 53.15
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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Related Compounds

4-(2-chlorophenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 1839212
1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea
CID 135679508
1-phenyl-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea
CID 155563436
1-[(E)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea
CID 135473018
1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea
CID 2727280
1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea
CID 135473029
N-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-1-carbothioamide
CID 146507055
4-(4-chlorophenyl)-5-(1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 4916096
1-(2-fluorophenyl)-3-(1H-pyrazol-5-ylmethylideneamino)thiourea
CID 2726822
1-(2-fluorophenyl)-3-[1-(1H-pyrazol-5-yl)ethylideneamino]thiourea
CID 4614586
1-[(4-Bromo-1-methylpyrazol-5-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 19326989
1-[(4-Bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 19327185

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[(Z)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-(4-chlorophenyl)thiourea (CID 136870142) is 1-[(Z)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[(Z)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[(Z)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-(4-chlorophenyl)thiourea is S=C(N/N=C\c1[nH]ncc1Br)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[(Z)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-(4-chlorophenyl)thiourea?
The InChIKey is VTBFTOWBOOSSRT-UUASQNMZSA-N. The full InChI is InChI=1S/C11H9BrClN5S/c12-9-5-14-17-10(9)6-15-18-11(19)16-8-3-1-7(13)2-4-8/h1-6H,(H,14,17)(H2,16,18,19)/b15-6-.
What are the key properties of 1-[(Z)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-(4-chlorophenyl)thiourea?
1-[(Z)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-(4-chlorophenyl)thiourea has a molecular weight of 358.65 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 136870142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).