1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea

C20H26N2O2S — CID 100704521

IUPAC1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCC[C@H](CNC(=S)Nc1ccc(OC)c(OC)c1)Cc1ccccc1
InChIInChI=1S/C20H26N2O2S/c1-4-15(12-16-8-6-5-7-9-16)14-21-20(25)22-17-10-11-18(23-2)19(13-17)24-3/h5-11,13,15H,4,12,14H2,1-3H3,(H2,21,22,25)/t15-/m0/s1
InChIKeyVCOADALKSCUJCK-HNNXBMFYSA-N
MW358.51 g/mol
LogP4.26
Rot. Bonds8

About 1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea

1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 100704521) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID100704521
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCC[C@H](CNC(=S)Nc1ccc(OC)c(OC)c1)Cc1ccccc1
InChIInChI=1S/C20H26N2O2S/c1-4-15(12-16-8-6-5-7-9-16)14-21-20(25)22-17-10-11-18(23-2)19(13-17)24-3/h5-11,13,15H,4,12,14H2,1-3H3,(H2,21,22,25)/t15-/m0/s1
InChIKeyVCOADALKSCUJCK-HNNXBMFYSA-N
XLogP4.26
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)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-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea
CID 100704084
1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea
CID 100705827
1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100704194
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea
CID 133154672
1-(2-benzylbutyl)-3-pyridin-3-ylthiourea
CID 133154669
1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651838
1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea
CID 100704417
1-[2,2-bis(1H-indol-3-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 172694399
1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 100691949
1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea
CID 133154635
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea (CID 100704521) is 1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea is CC[C@H](CNC(=S)Nc1ccc(OC)c(OC)c1)Cc1ccccc1.
What is the InChIKey of 1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is VCOADALKSCUJCK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-4-15(12-16-8-6-5-7-9-16)14-21-20(25)22-17-10-11-18(23-2)19(13-17)24-3/h5-11,13,15H,4,12,14H2,1-3H3,(H2,21,22,25)/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea?
1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 358.51 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 100704521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).