1-[[(2R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-(2,5-dimethylphenyl)thiourea

C18H24BrN5OS — CID 51391577

IUPAC1-[[(2R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)[C@H](C)Cn2nc(C)c(Br)c2C)c1
InChIInChI=1S/C18H24BrN5OS/c1-10-6-7-11(2)15(8-10)20-18(26)22-21-17(25)12(3)9-24-14(5)16(19)13(4)23-24/h6-8,12H,9H2,1-5H3,(H,21,25)(H2,20,22,26)/t12-/m1/s1
InChIKeyQIERPYHMFGSNEF-GFCCVEGCSA-N
MW438.40 g/mol
LogP3.53
Rot. Bonds4

About 1-[[(2R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-(2,5-dimethylphenyl)thiourea

1-[[(2R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 51391577) has the molecular formula C18H24BrN5OS and a molecular weight of 438.40 g/mol. Its IUPAC name is 1-[[(2R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[(2R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-(2,5-dimethylphenyl)thiourea
PubChem CID51391577
Molecular FormulaC18H24BrN5OS
Molecular Weight438.40 g/mol
Exact Mass437.09
IUPAC Name1-[[(2R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)[C@H](C)Cn2nc(C)c(Br)c2C)c1
InChIInChI=1S/C18H24BrN5OS/c1-10-6-7-11(2)15(8-10)20-18(26)22-21-17(25)12(3)9-24-14(5)16(19)13(4)23-24/h6-8,12H,9H2,1-5H3,(H,21,25)(H2,20,22,26)/t12-/m1/s1
InChIKeyQIERPYHMFGSNEF-GFCCVEGCSA-N
XLogP3.53
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.53
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

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(2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,2-dimethylpropanamide
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3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxyethyl)-2-methylpropanamide
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3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(diethylamino)phenyl]-2-methylpropanamide
CID 19564213
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylpropanamide
CID 4865030
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)-2-methylpropanamide
CID 19564562
1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea
CID 8682794
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CID 19564529
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 19564238
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
CID 19564218
N-(5-amino-2-methylphenyl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-(2,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[[(2R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-(2,5-dimethylphenyl)thiourea (CID 51391577) is 1-[[(2R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-(2,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[[(2R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-(2,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[[(2R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-(2,5-dimethylphenyl)thiourea is Cc1ccc(C)c(NC(=S)NNC(=O)[C@H](C)Cn2nc(C)c(Br)c2C)c1.
What is the InChIKey of 1-[[(2R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-(2,5-dimethylphenyl)thiourea?
The InChIKey is QIERPYHMFGSNEF-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H24BrN5OS/c1-10-6-7-11(2)15(8-10)20-18(26)22-21-17(25)12(3)9-24-14(5)16(19)13(4)23-24/h6-8,12H,9H2,1-5H3,(H,21,25)(H2,20,22,26)/t12-/m1/s1.
What are the key properties of 1-[[(2R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-(2,5-dimethylphenyl)thiourea?
1-[[(2R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 438.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 51391577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).