1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea

C18H21BrN2S — CID 8682379

IUPAC1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)N(C)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H21BrN2S/c1-13(2)15-6-10-17(11-7-15)20-18(22)21(3)12-14-4-8-16(19)9-5-14/h4-11,13H,12H2,1-3H3,(H,20,22)
InChIKeyMVFNFCKSTQNHAE-UHFFFAOYSA-N
MW377.35 g/mol
LogP5.40
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea

1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 8682379) has the molecular formula C18H21BrN2S and a molecular weight of 377.35 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea
PubChem CID8682379
Molecular FormulaC18H21BrN2S
Molecular Weight377.35 g/mol
Exact Mass376.06
IUPAC Name1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)N(C)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H21BrN2S/c1-13(2)15-6-10-17(11-7-15)20-18(22)21(3)12-14-4-8-16(19)9-5-14/h4-11,13H,12H2,1-3H3,(H,20,22)
InChIKeyMVFNFCKSTQNHAE-UHFFFAOYSA-N
XLogP5.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.35
LogP ≤ 55.40
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

1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8619912
1-(furan-2-ylmethyl)-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8629153
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
3-(2,3-dimethylphenyl)-1-methyl-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 8681429
1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756521
3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681314
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea
CID 8769838
3-(4-chlorophenyl)-1-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 9283855
2-(4-acetamidophenyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 32758175
1-[(4-bromophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 108899366
3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea
CID 19652992
1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 19653213

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea (CID 8682379) is 1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)N(C)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is MVFNFCKSTQNHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2S/c1-13(2)15-6-10-17(11-7-15)20-18(22)21(3)12-14-4-8-16(19)9-5-14/h4-11,13H,12H2,1-3H3,(H,20,22).
What are the key properties of 1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea?
1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 377.35 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 8682379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).