1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea

C16H17BrN2S — CID 8654393

IUPAC1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N[C@@H](C)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H17BrN2S/c1-11-4-3-5-15(10-11)19-16(20)18-12(2)13-6-8-14(17)9-7-13/h3-10,12H,1-2H3,(H2,18,19,20)/t12-/m0/s1
InChIKeyOJBYJIPQPYRTBS-LBPRGKRZSA-N
MW349.30 g/mol
LogP4.81
Rot. Bonds3

About 1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea

1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea (PubChem CID 8654393) has the molecular formula C16H17BrN2S and a molecular weight of 349.30 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea
PubChem CID8654393
Molecular FormulaC16H17BrN2S
Molecular Weight349.30 g/mol
Exact Mass348.03
IUPAC Name1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N[C@@H](C)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H17BrN2S/c1-11-4-3-5-15(10-11)19-16(20)18-12(2)13-6-8-14(17)9-7-13/h3-10,12H,1-2H3,(H2,18,19,20)/t12-/m0/s1
InChIKeyOJBYJIPQPYRTBS-LBPRGKRZSA-N
XLogP4.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea
CID 8654384
1-[1-(4-bromophenyl)ethyl]-3-(3-cyanophenyl)thiourea
CID 3821769
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726609
1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260
1-(3-bromophenyl)-3-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiourea
CID 92524501
1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea
CID 133215619
1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712231
1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 133215276
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea (CID 8654393) is 1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)N[C@@H](C)c2ccc(Br)cc2)c1.
What is the InChIKey of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea?
The InChIKey is OJBYJIPQPYRTBS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17BrN2S/c1-11-4-3-5-15(10-11)19-16(20)18-12(2)13-6-8-14(17)9-7-13/h3-10,12H,1-2H3,(H2,18,19,20)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea?
1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea has a molecular weight of 349.30 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 8654393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).