1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea

C13H19ClN2S — CID 113218383

IUPAC1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea
SMILESCCCCNC(=S)NC(C)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2S/c1-3-4-8-15-13(17)16-10(2)11-6-5-7-12(14)9-11/h5-7,9-10H,3-4,8H2,1-2H3,(H2,15,16,17)
InChIKeyVMAAKIQFXUOYHN-UHFFFAOYSA-N
MW270.83 g/mol
LogP3.67
Rot. Bonds5

About 1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea

1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea (PubChem CID 113218383) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is 1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea
PubChem CID113218383
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC Name1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea
SMILESCCCCNC(=S)NC(C)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2S/c1-3-4-8-15-13(17)16-10(2)11-6-5-7-12(14)9-11/h5-7,9-10H,3-4,8H2,1-2H3,(H2,15,16,17)
InChIKeyVMAAKIQFXUOYHN-UHFFFAOYSA-N
XLogP3.67
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.83
LogP ≤ 53.67
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-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea 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-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea
CID 7943701
1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea
CID 8677045
1-[1-(4-bromophenyl)ethyl]-3-butylthiourea
CID 78751867
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]hexanamide
CID 81372543
1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea
CID 42952666
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea
CID 8676137
1-butyl-3-[1-(5-chlorothiophen-2-yl)ethyl]thiourea
CID 115579585
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710
(1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol
CID 70902725
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide
CID 81372625
N-butyl-3-(3-chlorophenyl)-3-cyanopropanamide
CID 112511723
1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea
CID 115570634

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea?
The IUPAC name of 1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea (CID 113218383) is 1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea?
The canonical SMILES for 1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea is CCCCNC(=S)NC(C)c1cccc(Cl)c1.
What is the InChIKey of 1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea?
The InChIKey is VMAAKIQFXUOYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S/c1-3-4-8-15-13(17)16-10(2)11-6-5-7-12(14)9-11/h5-7,9-10H,3-4,8H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea?
1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea has a molecular weight of 270.83 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea is sourced from PubChem (CID 113218383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).