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

C14H16ClN5OS — CID 842928

IUPAC1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea
SMILESCc1nn(C)c(C(=O)NNC(=S)NCc2ccccc2)c1Cl
InChIInChI=1S/C14H16ClN5OS/c1-9-11(15)12(20(2)19-9)13(21)17-18-14(22)16-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,17,21)(H2,16,18,22)
InChIKeyHXNIOASGZNEFKP-UHFFFAOYSA-N
MW337.84 g/mol
LogP1.69
Rot. Bonds3

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

1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea (PubChem CID 842928) has the molecular formula C14H16ClN5OS and a molecular weight of 337.84 g/mol. Its IUPAC name is 1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea
PubChem CID842928
Molecular FormulaC14H16ClN5OS
Molecular Weight337.84 g/mol
Exact Mass337.08
IUPAC Name1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea
SMILESCc1nn(C)c(C(=O)NNC(=S)NCc2ccccc2)c1Cl
InChIInChI=1S/C14H16ClN5OS/c1-9-11(15)12(20(2)19-9)13(21)17-18-14(22)16-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,17,21)(H2,16,18,22)
InChIKeyHXNIOASGZNEFKP-UHFFFAOYSA-N
XLogP1.69
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.84
LogP ≤ 51.69
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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Related Compounds

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
N1-methyl-2-{[3-(tert-butyl)-1-(4-fluorobenzyl)-1H-pyrazol-5-yl]carbonyl}hydrazine-1-carbothioamide
CID 2744992
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-(4-methylphenyl)hydrazinecarbothioamide
CID 842822
2-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-phenylhydrazinecarbothioamide
CID 842888
2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-(3-methylphenyl)hydrazinecarbothioamide
CID 4413964
2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-(3-methylphenyl)hydrazinecarboxamide
CID 831861
1-[(4-Chloro-2,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea
CID 2210196
4-chloro-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2,5-dimethylpyrazole-3-carboxamide
CID 6156011
1-[[3-Tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-phenylthiourea
CID 2747264

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea?
The IUPAC name of 1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea (CID 842928) is 1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea?
The canonical SMILES for 1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea is Cc1nn(C)c(C(=O)NNC(=S)NCc2ccccc2)c1Cl.
What is the InChIKey of 1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea?
The InChIKey is HXNIOASGZNEFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5OS/c1-9-11(15)12(20(2)19-9)13(21)17-18-14(22)16-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,17,21)(H2,16,18,22).
What are the key properties of 1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea?
1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea has a molecular weight of 337.84 g/mol, XLogP of 1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea is sourced from PubChem (CID 842928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).