1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea

C13H19BrN2S — CID 8677045

IUPAC1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea
SMILESCCCCNC(=S)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2S/c1-3-4-9-15-13(17)16-10(2)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H2,15,16,17)/t10-/m0/s1
InChIKeyRIYCDFRAUSHBEB-JTQLQIEISA-N
MW315.28 g/mol
LogP3.77
Rot. Bonds5

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

1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea (PubChem CID 8677045) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea
PubChem CID8677045
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea
SMILESCCCCNC(=S)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2S/c1-3-4-9-15-13(17)16-10(2)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H2,15,16,17)/t10-/m0/s1
InChIKeyRIYCDFRAUSHBEB-JTQLQIEISA-N
XLogP3.77
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.77
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'}

Analyze 1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(4-bromophenyl)ethyl]-3-butylthiourea
CID 78751867
1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea
CID 8677112
1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea
CID 7943701
1-[1-(4-ethylphenyl)ethyl]-3-propylthiourea
CID 19675086
1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea
CID 113218383
1-[1-(4-bromophenyl)ethyl]-3-(4-butyl-2-methylphenyl)thiourea
CID 3843357
1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea
CID 115570634
1-[1-(4-ethoxyphenyl)ethyl]-3-(3-methoxypropyl)thiourea
CID 19583934
1-butyl-3-(1-pyridin-2-ylethyl)thiourea
CID 115570554
1-butyl-3-[1-(1,3-thiazol-2-yl)ethyl]thiourea
CID 115616247
1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea
CID 115579585
1-butyl-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 19675256

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea?
The IUPAC name of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea (CID 8677045) is 1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea.
What is the SMILES notation for 1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea?
The canonical SMILES for 1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea is CCCCNC(=S)N[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea?
The InChIKey is RIYCDFRAUSHBEB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-3-4-9-15-13(17)16-10(2)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H2,15,16,17)/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea?
1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea has a molecular weight of 315.28 g/mol, XLogP of 3.77, 5 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-butylthiourea is sourced from PubChem (CID 8677045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).