1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea

C15H19BrN4S — CID 19464871

IUPAC1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea
SMILESCN(Cc1c(Br)cnn1C)C(=S)NCCc1ccccc1
InChIInChI=1S/C15H19BrN4S/c1-19(11-14-13(16)10-18-20(14)2)15(21)17-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3,(H,17,21)
InChIKeyDNJJFDMFMWJYFW-UHFFFAOYSA-N
MW367.32 g/mol
LogP2.73
Rot. Bonds5

About 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea

1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea (PubChem CID 19464871) has the molecular formula C15H19BrN4S and a molecular weight of 367.32 g/mol. Its IUPAC name is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea
PubChem CID19464871
Molecular FormulaC15H19BrN4S
Molecular Weight367.32 g/mol
Exact Mass366.05
IUPAC Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea
SMILESCN(Cc1c(Br)cnn1C)C(=S)NCCc1ccccc1
InChIInChI=1S/C15H19BrN4S/c1-19(11-14-13(16)10-18-20(14)2)15(21)17-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3,(H,17,21)
InChIKeyDNJJFDMFMWJYFW-UHFFFAOYSA-N
XLogP2.73
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.73
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-methylpyrazol-5-yl)methyl]-3-[3-(dimethylamino)propyl]-1-methylthiourea
CID 19464874
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(3-methoxypropyl)-1-methylthiourea
CID 19464873
3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methylthiourea
CID 19464923
3-benzyl-1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-methylthiourea
CID 19464930
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19464862
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea
CID 19464884
1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 8770481
1-methyl-3-(2-phenylethyl)-1-(thiophen-3-ylmethyl)thiourea
CID 9284077
1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 8530762
N'-benzyl-N'-[(4-bromo-1-methylpyrazol-5-yl)methyl]ethane-1,2-diamine;hydrochloride
CID 120844337
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,2,5-trimethylbenzamide
CID 19458548
1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylethyl)thiourea
CID 135570435

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea (CID 19464871) is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea is CN(Cc1c(Br)cnn1C)C(=S)NCCc1ccccc1.
What is the InChIKey of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea?
The InChIKey is DNJJFDMFMWJYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4S/c1-19(11-14-13(16)10-18-20(14)2)15(21)17-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3,(H,17,21).
What are the key properties of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea?
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea has a molecular weight of 367.32 g/mol, XLogP of 2.73, 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-methylpyrazol-5-yl)methyl]-1-methyl-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 19464871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).