1-(4-chlorophenyl)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]thiourea

C13H14ClN5OS — CID 842692

IUPAC1-(4-chlorophenyl)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]thiourea
SMILESCc1nn(C)cc1C(=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN5OS/c1-8-11(7-19(2)18-8)12(20)16-17-13(21)15-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,16,20)(H2,15,17,21)
InChIKeyXWNPBJBNJUEMAA-UHFFFAOYSA-N
MW323.81 g/mol
LogP2.01
Rot. Bonds2

About 1-(4-chlorophenyl)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]thiourea

1-(4-chlorophenyl)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]thiourea (PubChem CID 842692) has the molecular formula C13H14ClN5OS and a molecular weight of 323.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]thiourea
PubChem CID842692
Molecular FormulaC13H14ClN5OS
Molecular Weight323.81 g/mol
Exact Mass323.06
IUPAC Name1-(4-chlorophenyl)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]thiourea
SMILESCc1nn(C)cc1C(=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN5OS/c1-8-11(7-19(2)18-8)12(20)16-17-13(21)15-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,16,20)(H2,15,17,21)
InChIKeyXWNPBJBNJUEMAA-UHFFFAOYSA-N
XLogP2.01
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(1,3-dimethylpyrazole-4-carbonyl)amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]thiourea (CID 842692) is 1-(4-chlorophenyl)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]thiourea is Cc1nn(C)cc1C(=O)NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]thiourea?
The InChIKey is XWNPBJBNJUEMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5OS/c1-8-11(7-19(2)18-8)12(20)16-17-13(21)15-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,16,20)(H2,15,17,21).
What are the key properties of 1-(4-chlorophenyl)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]thiourea?
1-(4-chlorophenyl)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]thiourea has a molecular weight of 323.81 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]thiourea is sourced from PubChem (CID 842692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).