1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea

C16H21BrN4S — CID 19456149

IUPAC1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
SMILESCCn1cc(Br)c(CN(C)C(=S)Nc2cc(C)ccc2C)n1
InChIInChI=1S/C16H21BrN4S/c1-5-21-9-13(17)15(19-21)10-20(4)16(22)18-14-8-11(2)6-7-12(14)3/h6-9H,5,10H2,1-4H3,(H,18,22)
InChIKeyKFELPGSNTQSYNC-UHFFFAOYSA-N
MW381.34 g/mol
LogP4.11
Rot. Bonds4

About 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea

1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea (PubChem CID 19456149) has the molecular formula C16H21BrN4S and a molecular weight of 381.34 g/mol. Its IUPAC name is 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
PubChem CID19456149
Molecular FormulaC16H21BrN4S
Molecular Weight381.34 g/mol
Exact Mass380.07
IUPAC Name1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
SMILESCCn1cc(Br)c(CN(C)C(=S)Nc2cc(C)ccc2C)n1
InChIInChI=1S/C16H21BrN4S/c1-5-21-9-13(17)15(19-21)10-20(4)16(22)18-14-8-11(2)6-7-12(14)3/h6-9H,5,10H2,1-4H3,(H,18,22)
InChIKeyKFELPGSNTQSYNC-UHFFFAOYSA-N
XLogP4.11
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 54.11
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]-1-methyl-3-(2-methylpropyl)thiourea
CID 19456138
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)-4-methylphenyl]-1-methylthiourea
CID 19456105
1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 8683450
3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683472
2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 19517187
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 19451997
1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylphenyl)thiourea
CID 19452316
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,4-trimethylbenzenesulfonamide
CID 44822172
3-bromo-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19451986
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19278009

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea?
The IUPAC name of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea (CID 19456149) is 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea.
What is the SMILES notation for 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea?
The canonical SMILES for 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea is CCn1cc(Br)c(CN(C)C(=S)Nc2cc(C)ccc2C)n1.
What is the InChIKey of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea?
The InChIKey is KFELPGSNTQSYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4S/c1-5-21-9-13(17)15(19-21)10-20(4)16(22)18-14-8-11(2)6-7-12(14)3/h6-9H,5,10H2,1-4H3,(H,18,22).
What are the key properties of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea?
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea has a molecular weight of 381.34 g/mol, XLogP of 4.11, 4 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]-3-(2,5-dimethylphenyl)-1-methylthiourea is sourced from PubChem (CID 19456149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).