1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea

C14H17BrN4S — CID 19464862

IUPAC1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(C)Cc2c(Br)cnn2C)c1
InChIInChI=1S/C14H17BrN4S/c1-10-5-4-6-11(7-10)17-14(20)18(2)9-13-12(15)8-16-19(13)3/h4-8H,9H2,1-3H3,(H,17,20)
InChIKeyUYSQDQFYGRGQCM-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.32
Rot. Bonds3

About 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea

1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea (PubChem CID 19464862) has the molecular formula C14H17BrN4S and a molecular weight of 353.29 g/mol. Its IUPAC name is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
PubChem CID19464862
Molecular FormulaC14H17BrN4S
Molecular Weight353.29 g/mol
Exact Mass352.04
IUPAC Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(C)Cc2c(Br)cnn2C)c1
InChIInChI=1S/C14H17BrN4S/c1-10-5-4-6-11(7-10)17-14(20)18(2)9-13-12(15)8-16-19(13)3/h4-8H,9H2,1-3H3,(H,17,20)
InChIKeyUYSQDQFYGRGQCM-UHFFFAOYSA-N
XLogP3.32
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.32
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-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19454088
1-methyl-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 8683425
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea
CID 19464884
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19456123
3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea
CID 19464923
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea
CID 19464871
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]-1-methylthiourea
CID 19464874
1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea
CID 9214527
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,2,5-trimethylbenzamide
CID 19458548
4-bromo-1-methyl-N-(3-methylphenyl)pyrazole-5-carboxamide
CID 19576393
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea
CID 19464873
1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea
CID 7942269

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea (CID 19464862) is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)N(C)Cc2c(Br)cnn2C)c1.
What is the InChIKey of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea?
The InChIKey is UYSQDQFYGRGQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4S/c1-10-5-4-6-11(7-10)17-14(20)18(2)9-13-12(15)8-16-19(13)3/h4-8H,9H2,1-3H3,(H,17,20).
What are the key properties of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea?
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea has a molecular weight of 353.29 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 19464862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).