1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)thiourea

C12H21BrN4S — CID 19456138

IUPAC1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)thiourea
SMILESCCn1cc(Br)c(CN(C)C(=S)NCC(C)C)n1
InChIInChI=1S/C12H21BrN4S/c1-5-17-7-10(13)11(15-17)8-16(4)12(18)14-6-9(2)3/h7,9H,5-6,8H2,1-4H3,(H,14,18)
InChIKeyPFHVLKMBBFVGJG-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.63
Rot. Bonds5

About 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)thiourea

1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)thiourea (PubChem CID 19456138) has the molecular formula C12H21BrN4S and a molecular weight of 333.30 g/mol. Its IUPAC name is 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)thiourea
PubChem CID19456138
Molecular FormulaC12H21BrN4S
Molecular Weight333.30 g/mol
Exact Mass332.07
IUPAC Name1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)thiourea
SMILESCCn1cc(Br)c(CN(C)C(=S)NCC(C)C)n1
InChIInChI=1S/C12H21BrN4S/c1-5-17-7-10(13)11(15-17)8-16(4)12(18)14-6-9(2)3/h7,9H,5-6,8H2,1-4H3,(H,14,18)
InChIKeyPFHVLKMBBFVGJG-UHFFFAOYSA-N
XLogP2.63
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 19456125
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19456123
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 19456149
4-bromo-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19267324
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19278009
3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
CID 19456080
3-bromo-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19451986
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-bromopyrazol-1-yl)-N-methylacetamide
CID 19531206
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea
CID 19456107
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide
CID 19277989
3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498314
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
CID 19536054

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)thiourea (CID 19456138) is 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)thiourea is CCn1cc(Br)c(CN(C)C(=S)NCC(C)C)n1.
What is the InChIKey of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)thiourea?
The InChIKey is PFHVLKMBBFVGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4S/c1-5-17-7-10(13)11(15-17)8-16(4)12(18)14-6-9(2)3/h7,9H,5-6,8H2,1-4H3,(H,14,18).
What are the key properties of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)thiourea?
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)thiourea has a molecular weight of 333.30 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 19456138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).