4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide

C13H18N2OS — CID 54995340

IUPAC4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN(CCO)C2CC2)cc1
InChIInChI=1S/C13H18N2OS/c14-13(17)11-3-1-10(2-4-11)9-15(7-8-16)12-5-6-12/h1-4,12,16H,5-9H2,(H2,14,17)
InChIKeyAPQNNTDQCWMADV-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.28
Rot. Bonds6

About 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide

4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide (PubChem CID 54995340) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
PubChem CID54995340
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN(CCO)C2CC2)cc1
InChIInChI=1S/C13H18N2OS/c14-13(17)11-3-1-10(2-4-11)9-15(7-8-16)12-5-6-12/h1-4,12,16H,5-9H2,(H2,14,17)
InChIKeyAPQNNTDQCWMADV-UHFFFAOYSA-N
XLogP1.28
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide (CID 54995340) is 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide is NC(=S)c1ccc(CN(CCO)C2CC2)cc1.
What is the InChIKey of 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is APQNNTDQCWMADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c14-13(17)11-3-1-10(2-4-11)9-15(7-8-16)12-5-6-12/h1-4,12,16H,5-9H2,(H2,14,17).
What are the key properties of 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide?
4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide has a molecular weight of 250.37 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 54995340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).