1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea

C18H21BrN2S — CID 100613394

IUPAC1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea
SMILESCc1cccc(CCCNC(=S)Nc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C18H21BrN2S/c1-13-5-3-6-15(11-13)7-4-10-20-18(22)21-16-8-9-17(19)14(2)12-16/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H2,20,21,22)
InChIKeySIHZHOJHGJEHGS-UHFFFAOYSA-N
MW377.35 g/mol
LogP4.99
Rot. Bonds5

About 1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea

1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea (PubChem CID 100613394) has the molecular formula C18H21BrN2S and a molecular weight of 377.35 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea
PubChem CID100613394
Molecular FormulaC18H21BrN2S
Molecular Weight377.35 g/mol
Exact Mass376.06
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea
SMILESCc1cccc(CCCNC(=S)Nc2ccc(Br)c(C)c2)c1
InChIInChI=1S/C18H21BrN2S/c1-13-5-3-6-15(11-13)7-4-10-20-18(22)21-16-8-9-17(19)14(2)12-16/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H2,20,21,22)
InChIKeySIHZHOJHGJEHGS-UHFFFAOYSA-N
XLogP4.99
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea
CID 100614381
1-(4-bromo-3-methylphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757156
1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756624
1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 3803335
1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611367
1-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100614312
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate
CID 3684881
1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 100616502
1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
CID 100753254
diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium
CID 8619724
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 19573015

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea (CID 100613394) is 1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea is Cc1cccc(CCCNC(=S)Nc2ccc(Br)c(C)c2)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea?
The InChIKey is SIHZHOJHGJEHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2S/c1-13-5-3-6-15(11-13)7-4-10-20-18(22)21-16-8-9-17(19)14(2)12-16/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea?
1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea has a molecular weight of 377.35 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea is sourced from PubChem (CID 100613394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).