4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide

C14H20N2OS — CID 102862592

IUPAC4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide
SMILESNC(=S)c1ccc(N(CCCO)C2CCC2)cc1
InChIInChI=1S/C14H20N2OS/c15-14(18)11-5-7-13(8-6-11)16(9-2-10-17)12-3-1-4-12/h5-8,12,17H,1-4,9-10H2,(H2,15,18)
InChIKeyVJMSKCSFHUMJHS-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.06
Rot. Bonds6

About 4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide

4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide (PubChem CID 102862592) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide
PubChem CID102862592
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide
SMILESNC(=S)c1ccc(N(CCCO)C2CCC2)cc1
InChIInChI=1S/C14H20N2OS/c15-14(18)11-5-7-13(8-6-11)16(9-2-10-17)12-3-1-4-12/h5-8,12,17H,1-4,9-10H2,(H2,15,18)
InChIKeyVJMSKCSFHUMJHS-UHFFFAOYSA-N
XLogP2.06
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[cyclobutyl(3-hydroxypropyl)amino]-N'-hydroxybenzenecarboximidamide
CID 102862865
5-[4-(aminomethyl)-N-cyclopropylanilino]pentan-1-ol
CID 62228812
2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-carbothioamide
CID 107548195
3-carbamothioyl-N-cyclobutyl-N-(3-hydroxypropyl)benzamide
CID 102862491
2-(4-amino-N-cyclobutylanilino)ethanol
CID 102859463
3-(3-amino-N-cyclobutylanilino)propan-1-ol
CID 102859259
4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide
CID 81277043
5-[cyclobutyl(3-hydroxypropyl)amino]-N'-hydroxypyridine-2-carboximidamide
CID 136865121
2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107278171
3-[4-amino-N-cyclobutyl-3-(trifluoromethyl)anilino]propan-1-ol
CID 102859413
4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide
CID 107703805
2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107277590

Frequently Asked Questions

What is the IUPAC name of 4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide?
The IUPAC name of 4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide (CID 102862592) is 4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide is NC(=S)c1ccc(N(CCCO)C2CCC2)cc1.
What is the InChIKey of 4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide?
The InChIKey is VJMSKCSFHUMJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c15-14(18)11-5-7-13(8-6-11)16(9-2-10-17)12-3-1-4-12/h5-8,12,17H,1-4,9-10H2,(H2,15,18).
What are the key properties of 4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide?
4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide has a molecular weight of 264.39 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide is sourced from PubChem (CID 102862592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).