1-[(5-amino-1-phenylpyrazole-4-carbonyl)amino]-3-(4-chlorophenyl)thiourea

C17H15ClN6OS — CID 2813631

IUPAC1-[(5-amino-1-phenylpyrazole-4-carbonyl)amino]-3-(4-chlorophenyl)thiourea
SMILESNc1c(C(=O)NNC(=S)Nc2ccc(Cl)cc2)cnn1-c1ccccc1
InChIInChI=1S/C17H15ClN6OS/c18-11-6-8-12(9-7-11)21-17(26)23-22-16(25)14-10-20-24(15(14)19)13-4-2-1-3-5-13/h1-10H,19H2,(H,22,25)(H2,21,23,26)
InChIKeyRGZYXKQJVGRXSK-UHFFFAOYSA-N
MW386.87 g/mol
LogP2.74
Rot. Bonds3

About 1-[(5-amino-1-phenylpyrazole-4-carbonyl)amino]-3-(4-chlorophenyl)thiourea

1-[(5-amino-1-phenylpyrazole-4-carbonyl)amino]-3-(4-chlorophenyl)thiourea (PubChem CID 2813631) has the molecular formula C17H15ClN6OS and a molecular weight of 386.87 g/mol. Its IUPAC name is 1-[(5-amino-1-phenylpyrazole-4-carbonyl)amino]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(5-amino-1-phenylpyrazole-4-carbonyl)amino]-3-(4-chlorophenyl)thiourea
PubChem CID2813631
Molecular FormulaC17H15ClN6OS
Molecular Weight386.87 g/mol
Exact Mass386.07
IUPAC Name1-[(5-amino-1-phenylpyrazole-4-carbonyl)amino]-3-(4-chlorophenyl)thiourea
SMILESNc1c(C(=O)NNC(=S)Nc2ccc(Cl)cc2)cnn1-c1ccccc1
InChIInChI=1S/C17H15ClN6OS/c18-11-6-8-12(9-7-11)21-17(26)23-22-16(25)14-10-20-24(15(14)19)13-4-2-1-3-5-13/h1-10H,19H2,(H,22,25)(H2,21,23,26)
InChIKeyRGZYXKQJVGRXSK-UHFFFAOYSA-N
XLogP2.74
TPSA97.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.87
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(5-amino-1-phenylpyrazole-4-carbonyl)amino]-3-(4-chlorophenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-1-phenylpyrazole-4-carbonyl)amino]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[(5-amino-1-phenylpyrazole-4-carbonyl)amino]-3-(4-chlorophenyl)thiourea (CID 2813631) is 1-[(5-amino-1-phenylpyrazole-4-carbonyl)amino]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[(5-amino-1-phenylpyrazole-4-carbonyl)amino]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[(5-amino-1-phenylpyrazole-4-carbonyl)amino]-3-(4-chlorophenyl)thiourea is Nc1c(C(=O)NNC(=S)Nc2ccc(Cl)cc2)cnn1-c1ccccc1.
What is the InChIKey of 1-[(5-amino-1-phenylpyrazole-4-carbonyl)amino]-3-(4-chlorophenyl)thiourea?
The InChIKey is RGZYXKQJVGRXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6OS/c18-11-6-8-12(9-7-11)21-17(26)23-22-16(25)14-10-20-24(15(14)19)13-4-2-1-3-5-13/h1-10H,19H2,(H,22,25)(H2,21,23,26).
What are the key properties of 1-[(5-amino-1-phenylpyrazole-4-carbonyl)amino]-3-(4-chlorophenyl)thiourea?
1-[(5-amino-1-phenylpyrazole-4-carbonyl)amino]-3-(4-chlorophenyl)thiourea has a molecular weight of 386.87 g/mol, XLogP of 2.74, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-1-phenylpyrazole-4-carbonyl)amino]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 2813631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).