4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide

C15H24N2OS — CID 61429133

IUPAC4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide
SMILESCC(C)CCN(C)CC(O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C15H24N2OS/c1-11(2)8-9-17(3)10-14(18)12-4-6-13(7-5-12)15(16)19/h4-7,11,14,18H,8-10H2,1-3H3,(H2,16,19)
InChIKeyHBNSYCFFTNDYQU-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.33
Rot. Bonds7

About 4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide

4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide (PubChem CID 61429133) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide
PubChem CID61429133
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide
SMILESCC(C)CCN(C)CC(O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C15H24N2OS/c1-11(2)8-9-17(3)10-14(18)12-4-6-13(7-5-12)15(16)19/h4-7,11,14,18H,8-10H2,1-3H3,(H2,16,19)
InChIKeyHBNSYCFFTNDYQU-UHFFFAOYSA-N
XLogP2.33
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.33
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-[1-hydroxy-2-[2-methoxyethyl(methyl)amino]ethyl]benzenecarbothioamide
CID 61427205
4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide
CID 63207806
4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide
CID 112659888
4-[2-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide
CID 43290538
4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide
CID 43290632
4-carbamothioyl-N-methyl-N-(3-methylbutyl)benzamide
CID 61429258
4-[1-hydroxy-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]benzenecarbothioamide
CID 61426534
4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide
CID 78974487
4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 62334447
4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide
CID 61429361
N-(4-carbamothioylphenyl)-3-[2-hydroxypropyl(methyl)amino]propanamide
CID 62335182
4-[2-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide
CID 61447928

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide?
The IUPAC name of 4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide (CID 61429133) is 4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide?
The canonical SMILES for 4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide is CC(C)CCN(C)CC(O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide?
The InChIKey is HBNSYCFFTNDYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-11(2)8-9-17(3)10-14(18)12-4-6-13(7-5-12)15(16)19/h4-7,11,14,18H,8-10H2,1-3H3,(H2,16,19).
What are the key properties of 4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide?
4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide has a molecular weight of 280.44 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide is sourced from PubChem (CID 61429133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).