1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea

C13H20BrN5OS — CID 2207011

IUPAC1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea
SMILESCc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Br
InChIInChI=1S/C13H20BrN5OS/c1-8-10(14)11(19(2)18-8)12(20)16-17-13(21)15-9-6-4-3-5-7-9/h9H,3-7H2,1-2H3,(H,16,20)(H2,15,17,21)
InChIKeyKAZVBPULPHTBMQ-UHFFFAOYSA-N
MW374.31 g/mol
LogP1.93
Rot. Bonds2

About 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea

1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea (PubChem CID 2207011) has the molecular formula C13H20BrN5OS and a molecular weight of 374.31 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea
PubChem CID2207011
Molecular FormulaC13H20BrN5OS
Molecular Weight374.31 g/mol
Exact Mass373.06
IUPAC Name1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea
SMILESCc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Br
InChIInChI=1S/C13H20BrN5OS/c1-8-10(14)11(19(2)18-8)12(20)16-17-13(21)15-9-6-4-3-5-7-9/h9H,3-7H2,1-2H3,(H,16,20)(H2,15,17,21)
InChIKeyKAZVBPULPHTBMQ-UHFFFAOYSA-N
XLogP1.93
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 51.93
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-Butyl-3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]thiourea
CID 1766431
2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-ethylhydrazinecarbothioamide
CID 1766536
2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-isobutylhydrazinecarbothioamide
CID 1767190
N-butyl-2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]hydrazinecarbothioamide
CID 4230051
2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-cyclohexylhydrazinecarbothioamide
CID 1231742
1-[[2-(4-Bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylthiourea
CID 2819892
2-[(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-(2-methoxyethyl)hydrazinecarbothioamide
CID 2172577
4-Bromo-1,3-dimethyl-1H-pyrazole-5-carbohydrazide
CID 609035
1-[(4-Bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methylpropyl)thiourea
CID 1766619
1-[(4-Bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-butylthiourea
CID 1766623
1-Butyl-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]thiourea
CID 4142595
1-[(2,5-Dimethylpyrazole-3-carbonyl)amino]-3-(2-methylpropyl)thiourea
CID 4246962

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea?
The IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea (CID 2207011) is 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea is Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea?
The InChIKey is KAZVBPULPHTBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN5OS/c1-8-10(14)11(19(2)18-8)12(20)16-17-13(21)15-9-6-4-3-5-7-9/h9H,3-7H2,1-2H3,(H,16,20)(H2,15,17,21).
What are the key properties of 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea?
1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea has a molecular weight of 374.31 g/mol, XLogP of 1.93, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea is sourced from PubChem (CID 2207011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).