1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea

C12H12BrClN4S — CID 19397061

IUPAC1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
SMILESCNC(=S)Nc1nn(Cc2ccccc2Cl)cc1Br
InChIInChI=1S/C12H12BrClN4S/c1-15-12(19)16-11-9(13)7-18(17-11)6-8-4-2-3-5-10(8)14/h2-5,7H,6H2,1H3,(H2,15,16,17,19)
InChIKeySWHJMLRRSFCNAH-UHFFFAOYSA-N
MW359.68 g/mol
LogP3.26
Rot. Bonds3

About 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea

1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea (PubChem CID 19397061) has the molecular formula C12H12BrClN4S and a molecular weight of 359.68 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
PubChem CID19397061
Molecular FormulaC12H12BrClN4S
Molecular Weight359.68 g/mol
Exact Mass357.97
IUPAC Name1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
SMILESCNC(=S)Nc1nn(Cc2ccccc2Cl)cc1Br
InChIInChI=1S/C12H12BrClN4S/c1-15-12(19)16-11-9(13)7-18(17-11)6-8-4-2-3-5-10(8)14/h2-5,7H,6H2,1H3,(H2,15,16,17,19)
InChIKeySWHJMLRRSFCNAH-UHFFFAOYSA-N
XLogP3.26
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.68
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397242
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 17301097
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19287198
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19397065
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324914
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19287180
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19397058
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395363
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19573118
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea
CID 19415199
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19395134
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399344

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea?
The IUPAC name of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea (CID 19397061) is 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea.
What is the SMILES notation for 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea?
The canonical SMILES for 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea is CNC(=S)Nc1nn(Cc2ccccc2Cl)cc1Br.
What is the InChIKey of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea?
The InChIKey is SWHJMLRRSFCNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN4S/c1-15-12(19)16-11-9(13)7-18(17-11)6-8-4-2-3-5-10(8)14/h2-5,7H,6H2,1H3,(H2,15,16,17,19).
What are the key properties of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea?
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea has a molecular weight of 359.68 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea is sourced from PubChem (CID 19397061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).