1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea

C13H14ClN5OS — CID 842888

IUPAC1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea
SMILESCc1c(Cl)c(C(=O)NNC(=S)Nc2ccccc2)nn1C
InChIInChI=1S/C13H14ClN5OS/c1-8-10(14)11(18-19(8)2)12(20)16-17-13(21)15-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,16,20)(H2,15,17,21)
InChIKeyPJVBDTHYBRVLSE-UHFFFAOYSA-N
MW323.81 g/mol
LogP2.01
Rot. Bonds2

About 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea

1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea (PubChem CID 842888) has the molecular formula C13H14ClN5OS and a molecular weight of 323.81 g/mol. Its IUPAC name is 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea
PubChem CID842888
Molecular FormulaC13H14ClN5OS
Molecular Weight323.81 g/mol
Exact Mass323.06
IUPAC Name1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea
SMILESCc1c(Cl)c(C(=O)NNC(=S)Nc2ccccc2)nn1C
InChIInChI=1S/C13H14ClN5OS/c1-8-10(14)11(18-19(8)2)12(20)16-17-13(21)15-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,16,20)(H2,15,17,21)
InChIKeyPJVBDTHYBRVLSE-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': 'thio_urea_C(9)', '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-chloro-2,5-dimethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide
CID 4244251
1-[(4-Chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea
CID 842689
1,5-Dimethyl-1H-pyrazole-3-carboxylic acid 2-(thioxo((3-(trifluoromethyl)phenyl)amino)methyl)hydrazide
CID 2743312
2-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 842656
1-[(4-Chloro-2,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea
CID 842682
2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-(3-chlorophenyl)hydrazinecarbothioamide
CID 842815
2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-(4-methylphenyl)hydrazinecarbothioamide
CID 842822
N-benzyl-2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]hydrazinecarbothioamide
CID 842928
N-(2-bromophenyl)-N'-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]thiourea
CID 996010
2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-(3-methylphenyl)hydrazinecarbothioamide
CID 4413964
N-(4-chlorophenyl)-2-({4-nitro-1,3-dimethyl-1H-pyrazol-5-yl}carbonyl)hydrazinecarbothioamide
CID 4748298
2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-(3-methylphenyl)hydrazinecarboxamide
CID 831861

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea?
The IUPAC name of 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea (CID 842888) is 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea is Cc1c(Cl)c(C(=O)NNC(=S)Nc2ccccc2)nn1C.
What is the InChIKey of 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea?
The InChIKey is PJVBDTHYBRVLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5OS/c1-8-10(14)11(18-19(8)2)12(20)16-17-13(21)15-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,16,20)(H2,15,17,21).
What are the key properties of 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea?
1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea 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-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea is sourced from PubChem (CID 842888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).