1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea

C17H19BrN2S — CID 8654384

IUPAC1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N[C@H](C)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C17H19BrN2S/c1-11-4-9-16(10-12(11)2)20-17(21)19-13(3)14-5-7-15(18)8-6-14/h4-10,13H,1-3H3,(H2,19,20,21)/t13-/m1/s1
InChIKeyLPLWYNIGRHMZAA-CYBMUJFWSA-N
MW363.32 g/mol
LogP5.11
Rot. Bonds3

About 1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea

1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea (PubChem CID 8654384) has the molecular formula C17H19BrN2S and a molecular weight of 363.32 g/mol. Its IUPAC name is 1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea
PubChem CID8654384
Molecular FormulaC17H19BrN2S
Molecular Weight363.32 g/mol
Exact Mass362.05
IUPAC Name1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N[C@H](C)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C17H19BrN2S/c1-11-4-9-16(10-12(11)2)20-17(21)19-13(3)14-5-7-15(18)8-6-14/h4-10,13H,1-3H3,(H2,19,20,21)/t13-/m1/s1
InChIKeyLPLWYNIGRHMZAA-CYBMUJFWSA-N
XLogP5.11
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.32
LogP ≤ 55.11
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-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8654393
1-(3,4-dimethoxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 978145
1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea
CID 19674967
1-[1-(4-bromophenyl)ethyl]-3-(3-cyanophenyl)thiourea
CID 3821769
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675395
1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125049107
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 19675005
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670113
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 133216429
1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea
CID 7943536
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 100729537
1-(3,4-dimethoxyphenyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675491

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea (CID 8654384) is 1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)N[C@H](C)c2ccc(Br)cc2)cc1C.
What is the InChIKey of 1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is LPLWYNIGRHMZAA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19BrN2S/c1-11-4-9-16(10-12(11)2)20-17(21)19-13(3)14-5-7-15(18)8-6-14/h4-10,13H,1-3H3,(H2,19,20,21)/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea?
1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 363.32 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 8654384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).