3-(4-bromo-3-methylphenyl)-1-(cyclopropylmethyl)-1-propylthiourea

C15H21BrN2S — CID 3837005

IUPAC3-(4-bromo-3-methylphenyl)-1-(cyclopropylmethyl)-1-propylthiourea
SMILESCCCN(CC1CC1)C(=S)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C15H21BrN2S/c1-3-8-18(10-12-4-5-12)15(19)17-13-6-7-14(16)11(2)9-13/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,17,19)
InChIKeyHHVJFCYWZDHROO-UHFFFAOYSA-N
MW341.32 g/mol
LogP4.58
Rot. Bonds5

About 3-(4-bromo-3-methylphenyl)-1-(cyclopropylmethyl)-1-propylthiourea

3-(4-bromo-3-methylphenyl)-1-(cyclopropylmethyl)-1-propylthiourea (PubChem CID 3837005) has the molecular formula C15H21BrN2S and a molecular weight of 341.32 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-1-(cyclopropylmethyl)-1-propylthiourea.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-1-(cyclopropylmethyl)-1-propylthiourea
PubChem CID3837005
Molecular FormulaC15H21BrN2S
Molecular Weight341.32 g/mol
Exact Mass340.06
IUPAC Name3-(4-bromo-3-methylphenyl)-1-(cyclopropylmethyl)-1-propylthiourea
SMILESCCCN(CC1CC1)C(=S)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C15H21BrN2S/c1-3-8-18(10-12-4-5-12)15(19)17-13-6-7-14(16)11(2)9-13/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,17,19)
InChIKeyHHVJFCYWZDHROO-UHFFFAOYSA-N
XLogP4.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-3-methylphenyl)-3-[cyclopropylmethyl(propyl)amino]propanamide
CID 2902696
1-(cyclopropylmethyl)-3-(2-methoxyphenyl)-1-propylthiourea
CID 715557
1-(cyclopropylmethyl)-3-(2-phenylphenyl)-1-propylthiourea
CID 3820363
3-(4-bromo-3-methylphenyl)-1-cyclohexyl-1-prop-2-enylthiourea
CID 4985455
2-bromo-N-(cyclopropylmethyl)-5-fluoro-N-propylbenzamide
CID 60669039
N-[cyclopropylmethyl(propyl)carbamothioyl]-4-methylbenzamide
CID 3816997
1-(cyclopropylmethyl)-3-naphthalen-2-yl-1-propylurea
CID 3853598
3-(3-chloro-4-methylphenyl)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-propylthiourea
CID 8789170
N-(4-bromo-3-methylphenyl)-2-[piperidin-4-yl(propyl)amino]acetamide;hydrochloride
CID 119932900
1-(4-bromo-3-methylphenyl)-3-[(E)-but-1-enyl]urea
CID 108910801
N-(4-bromo-3-methylphenyl)-2-cyclopentylacetamide
CID 2679466
3-(1,3-benzodioxol-5-yl)-1-(cyclopropylmethyl)-1-propylurea
CID 47022406

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-1-(cyclopropylmethyl)-1-propylthiourea?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-1-(cyclopropylmethyl)-1-propylthiourea (CID 3837005) is 3-(4-bromo-3-methylphenyl)-1-(cyclopropylmethyl)-1-propylthiourea.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-1-(cyclopropylmethyl)-1-propylthiourea?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-1-(cyclopropylmethyl)-1-propylthiourea is CCCN(CC1CC1)C(=S)Nc1ccc(Br)c(C)c1.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-1-(cyclopropylmethyl)-1-propylthiourea?
The InChIKey is HHVJFCYWZDHROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2S/c1-3-8-18(10-12-4-5-12)15(19)17-13-6-7-14(16)11(2)9-13/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,17,19).
What are the key properties of 3-(4-bromo-3-methylphenyl)-1-(cyclopropylmethyl)-1-propylthiourea?
3-(4-bromo-3-methylphenyl)-1-(cyclopropylmethyl)-1-propylthiourea has a molecular weight of 341.32 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-1-(cyclopropylmethyl)-1-propylthiourea is sourced from PubChem (CID 3837005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).