1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea

C15H24BrN5OS — CID 34056241

IUPAC1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
SMILESCc1c(Br)c(C(=O)NNC(=S)N[C@@H]2CCC[C@H](C)[C@H]2C)nn1C
InChIInChI=1S/C15H24BrN5OS/c1-8-6-5-7-11(9(8)2)17-15(23)19-18-14(22)13-12(16)10(3)21(4)20-13/h8-9,11H,5-7H2,1-4H3,(H,18,22)(H2,17,19,23)/t8-,9+,11+/m0/s1
InChIKeyUMLOQIIXEDLSHJ-IQJOONFLSA-N
MW402.36 g/mol
LogP2.42
Rot. Bonds2

About 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea

1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 34056241) has the molecular formula C15H24BrN5OS and a molecular weight of 402.36 g/mol. Its IUPAC name is 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
PubChem CID34056241
Molecular FormulaC15H24BrN5OS
Molecular Weight402.36 g/mol
Exact Mass401.09
IUPAC Name1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
SMILESCc1c(Br)c(C(=O)NNC(=S)N[C@@H]2CCC[C@H](C)[C@H]2C)nn1C
InChIInChI=1S/C15H24BrN5OS/c1-8-6-5-7-11(9(8)2)17-15(23)19-18-14(22)13-12(16)10(3)21(4)20-13/h8-9,11H,5-7H2,1-4H3,(H,18,22)(H2,17,19,23)/t8-,9+,11+/m0/s1
InChIKeyUMLOQIIXEDLSHJ-IQJOONFLSA-N
XLogP2.42
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 52.42
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-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea
CID 51423944
4-bromo-N-cycloheptyl-1,5-dimethylpyrazole-3-carboxamide
CID 19266124
1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946281
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946164
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]thiourea
CID 11936484
1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946131
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946189
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946188
1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946208
2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide
CID 7041207

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea (CID 34056241) is 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea is Cc1c(Br)c(C(=O)NNC(=S)N[C@@H]2CCC[C@H](C)[C@H]2C)nn1C.
What is the InChIKey of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is UMLOQIIXEDLSHJ-IQJOONFLSA-N. The full InChI is InChI=1S/C15H24BrN5OS/c1-8-6-5-7-11(9(8)2)17-15(23)19-18-14(22)13-12(16)10(3)21(4)20-13/h8-9,11H,5-7H2,1-4H3,(H,18,22)(H2,17,19,23)/t8-,9+,11+/m0/s1.
What are the key properties of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 402.36 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 34056241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).