1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea

C18H23N3OS — CID 133154672

IUPAC1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea
SMILESCCC(CNC(=S)Nc1ncccc1OC)Cc1ccccc1
InChIInChI=1S/C18H23N3OS/c1-3-14(12-15-8-5-4-6-9-15)13-20-18(23)21-17-16(22-2)10-7-11-19-17/h4-11,14H,3,12-13H2,1-2H3,(H2,19,20,21,23)
InChIKeyUNNLBEOVVCFTNZ-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.65
Rot. Bonds7

About 1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea

1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea (PubChem CID 133154672) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea
PubChem CID133154672
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea
SMILESCCC(CNC(=S)Nc1ncccc1OC)Cc1ccccc1
InChIInChI=1S/C18H23N3OS/c1-3-14(12-15-8-5-4-6-9-15)13-20-18(23)21-17-16(22-2)10-7-11-19-17/h4-11,14H,3,12-13H2,1-2H3,(H2,19,20,21,23)
InChIKeyUNNLBEOVVCFTNZ-UHFFFAOYSA-N
XLogP3.65
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)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-(3,4-dimethoxyphenyl)thiourea
CID 100704521
1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea
CID 100704417
1-(2-benzylbutyl)-3-pyridin-3-ylthiourea
CID 133154669
1-[(2-chlorophenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 100607030
1-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea
CID 100704229
1-(3-methoxy-2-pyridinyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100651701
1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 100667911
ethyl N-[(3-methoxy-2-pyridinyl)carbamothioyl]carbamate
CID 11379829
1-(3-phenylmethoxy-2-pyridinyl)-3-propan-2-ylthiourea
CID 142715572
1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100704194
1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100667189
1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100705513

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea?
The IUPAC name of 1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea (CID 133154672) is 1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea?
The canonical SMILES for 1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea is CCC(CNC(=S)Nc1ncccc1OC)Cc1ccccc1.
What is the InChIKey of 1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea?
The InChIKey is UNNLBEOVVCFTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-3-14(12-15-8-5-4-6-9-15)13-20-18(23)21-17-16(22-2)10-7-11-19-17/h4-11,14H,3,12-13H2,1-2H3,(H2,19,20,21,23).
What are the key properties of 1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea?
1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea has a molecular weight of 329.47 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea is sourced from PubChem (CID 133154672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).