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

C15H19BrN4S — CID 19456125

IUPAC1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
SMILESCCn1cc(Br)c(CN(C)C(=S)Nc2ccc(C)cc2)n1
InChIInChI=1S/C15H19BrN4S/c1-4-20-9-13(16)14(18-20)10-19(3)15(21)17-12-7-5-11(2)6-8-12/h5-9H,4,10H2,1-3H3,(H,17,21)
InChIKeyUEZXDJFBINHJLX-UHFFFAOYSA-N
MW367.32 g/mol
LogP3.80
Rot. Bonds4

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

1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(4-methylphenyl)thiourea (PubChem CID 19456125) has the molecular formula C15H19BrN4S and a molecular weight of 367.32 g/mol. Its IUPAC name is 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
PubChem CID19456125
Molecular FormulaC15H19BrN4S
Molecular Weight367.32 g/mol
Exact Mass366.05
IUPAC Name1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
SMILESCCn1cc(Br)c(CN(C)C(=S)Nc2ccc(C)cc2)n1
InChIInChI=1S/C15H19BrN4S/c1-4-20-9-13(16)14(18-20)10-19(3)15(21)17-12-7-5-11(2)6-8-12/h5-9H,4,10H2,1-3H3,(H,17,21)
InChIKeyUEZXDJFBINHJLX-UHFFFAOYSA-N
XLogP3.80
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 53.80
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-(3-methylphenyl)thiourea
CID 19456123
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 19456149
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylpropyl)thiourea
CID 19456138
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 19451997
3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681314
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19278009
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-methoxy-N-methylbenzamide
CID 19451851
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-bromopyrazol-1-yl)-N-methylacetamide
CID 19531206
3-bromo-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19451986
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)-4-methylphenyl]-1-methylthiourea
CID 19456105
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(4-chloro-3-methylpyrazol-1-yl)-N-methylpropanamide
CID 19558391

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(4-methylphenyl)thiourea (CID 19456125) is 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(4-methylphenyl)thiourea is CCn1cc(Br)c(CN(C)C(=S)Nc2ccc(C)cc2)n1.
What is the InChIKey of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(4-methylphenyl)thiourea?
The InChIKey is UEZXDJFBINHJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4S/c1-4-20-9-13(16)14(18-20)10-19(3)15(21)17-12-7-5-11(2)6-8-12/h5-9H,4,10H2,1-3H3,(H,17,21).
What are the key properties of 1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(4-methylphenyl)thiourea?
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(4-methylphenyl)thiourea has a molecular weight of 367.32 g/mol, XLogP of 3.80, 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]-1-methyl-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 19456125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).