4-butoxy-N-(1-pyrrolidin-3-ylpropyl)benzenecarbothioamide

C18H28N2OS — CID 21151413

IUPAC4-butoxy-N-(1-pyrrolidin-3-ylpropyl)benzenecarbothioamide
SMILESCCCCOc1ccc(C(=S)NC(CC)C2CCNC2)cc1
InChIInChI=1S/C18H28N2OS/c1-3-5-12-21-16-8-6-14(7-9-16)18(22)20-17(4-2)15-10-11-19-13-15/h6-9,15,17,19H,3-5,10-13H2,1-2H3,(H,20,22)
InChIKeyFVBBZZHUWDVVNJ-UHFFFAOYSA-N
MW320.50 g/mol
LogP3.52
Rot. Bonds8

About 4-butoxy-N-(1-pyrrolidin-3-ylpropyl)benzenecarbothioamide

4-butoxy-N-(1-pyrrolidin-3-ylpropyl)benzenecarbothioamide (PubChem CID 21151413) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is 4-butoxy-N-(1-pyrrolidin-3-ylpropyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-butoxy-N-(1-pyrrolidin-3-ylpropyl)benzenecarbothioamide
PubChem CID21151413
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name4-butoxy-N-(1-pyrrolidin-3-ylpropyl)benzenecarbothioamide
SMILESCCCCOc1ccc(C(=S)NC(CC)C2CCNC2)cc1
InChIInChI=1S/C18H28N2OS/c1-3-5-12-21-16-8-6-14(7-9-16)18(22)20-17(4-2)15-10-11-19-13-15/h6-9,15,17,19H,3-5,10-13H2,1-2H3,(H,20,22)
InChIKeyFVBBZZHUWDVVNJ-UHFFFAOYSA-N
XLogP3.52
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-butoxy-N-(1-pyrrolidin-3-ylpropyl)benzenecarbothioamide 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

4-butoxy-N-(1-pyrrolidin-3-ylethyl)benzamide
CID 103977142
4-pentoxy-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453192
4-butoxy-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534630
(4-hexoxyphenyl)-piperidin-3-ylmethanone
CID 82550171
4-oxo-4-(4-pentoxyphenyl)-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119453244
2-[(4-butoxybenzoyl)amino]-2-cyclopropylacetic acid
CID 62695518
4-[[(4R)-4-(4-butoxyphenyl)piperidin-3-yl]methoxy]benzamide
CID 145270513
4-pentoxy-N-(piperidin-3-ylmethyl)benzamide
CID 119463502
4-butoxy-N-(4-methylphenyl)benzenecarbothioamide
CID 71385630
4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide
CID 71385643
N-(3-methylpiperidin-4-yl)-4-oxo-4-(4-pentoxyphenyl)butanamide
CID 120553976
4-(3-pentoxypropoxy)benzenecarbothioamide
CID 43291486

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(1-pyrrolidin-3-ylpropyl)benzenecarbothioamide?
The IUPAC name of 4-butoxy-N-(1-pyrrolidin-3-ylpropyl)benzenecarbothioamide (CID 21151413) is 4-butoxy-N-(1-pyrrolidin-3-ylpropyl)benzenecarbothioamide.
What is the SMILES notation for 4-butoxy-N-(1-pyrrolidin-3-ylpropyl)benzenecarbothioamide?
The canonical SMILES for 4-butoxy-N-(1-pyrrolidin-3-ylpropyl)benzenecarbothioamide is CCCCOc1ccc(C(=S)NC(CC)C2CCNC2)cc1.
What is the InChIKey of 4-butoxy-N-(1-pyrrolidin-3-ylpropyl)benzenecarbothioamide?
The InChIKey is FVBBZZHUWDVVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-3-5-12-21-16-8-6-14(7-9-16)18(22)20-17(4-2)15-10-11-19-13-15/h6-9,15,17,19H,3-5,10-13H2,1-2H3,(H,20,22).
What are the key properties of 4-butoxy-N-(1-pyrrolidin-3-ylpropyl)benzenecarbothioamide?
4-butoxy-N-(1-pyrrolidin-3-ylpropyl)benzenecarbothioamide has a molecular weight of 320.50 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(1-pyrrolidin-3-ylpropyl)benzenecarbothioamide is sourced from PubChem (CID 21151413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).