2-[5-hydroxypentyl(methyl)amino]-6-methylsulfanylbenzenecarbothioamide

C14H22N2OS2 — CID 107199804

IUPAC2-[5-hydroxypentyl(methyl)amino]-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(N(C)CCCCCO)c1C(N)=S
InChIInChI=1S/C14H22N2OS2/c1-16(9-4-3-5-10-17)11-7-6-8-12(19-2)13(11)14(15)18/h6-8,17H,3-5,9-10H2,1-2H3,(H2,15,18)
InChIKeyFVRNIGFEYUPHOS-UHFFFAOYSA-N
MW298.48 g/mol
LogP2.64
Rot. Bonds8

About 2-[5-hydroxypentyl(methyl)amino]-6-methylsulfanylbenzenecarbothioamide

2-[5-hydroxypentyl(methyl)amino]-6-methylsulfanylbenzenecarbothioamide (PubChem CID 107199804) has the molecular formula C14H22N2OS2 and a molecular weight of 298.48 g/mol. Its IUPAC name is 2-[5-hydroxypentyl(methyl)amino]-6-methylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[5-hydroxypentyl(methyl)amino]-6-methylsulfanylbenzenecarbothioamide
PubChem CID107199804
Molecular FormulaC14H22N2OS2
Molecular Weight298.48 g/mol
Exact Mass298.12
IUPAC Name2-[5-hydroxypentyl(methyl)amino]-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(N(C)CCCCCO)c1C(N)=S
InChIInChI=1S/C14H22N2OS2/c1-16(9-4-3-5-10-17)11-7-6-8-12(19-2)13(11)14(15)18/h6-8,17H,3-5,9-10H2,1-2H3,(H2,15,18)
InChIKeyFVRNIGFEYUPHOS-UHFFFAOYSA-N
XLogP2.64
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxypentyl(methyl)amino]-6-methylsulfanylbenzenecarbothioamide?
The IUPAC name of 2-[5-hydroxypentyl(methyl)amino]-6-methylsulfanylbenzenecarbothioamide (CID 107199804) is 2-[5-hydroxypentyl(methyl)amino]-6-methylsulfanylbenzenecarbothioamide.
What is the SMILES notation for 2-[5-hydroxypentyl(methyl)amino]-6-methylsulfanylbenzenecarbothioamide?
The canonical SMILES for 2-[5-hydroxypentyl(methyl)amino]-6-methylsulfanylbenzenecarbothioamide is CSc1cccc(N(C)CCCCCO)c1C(N)=S.
What is the InChIKey of 2-[5-hydroxypentyl(methyl)amino]-6-methylsulfanylbenzenecarbothioamide?
The InChIKey is FVRNIGFEYUPHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS2/c1-16(9-4-3-5-10-17)11-7-6-8-12(19-2)13(11)14(15)18/h6-8,17H,3-5,9-10H2,1-2H3,(H2,15,18).
What are the key properties of 2-[5-hydroxypentyl(methyl)amino]-6-methylsulfanylbenzenecarbothioamide?
2-[5-hydroxypentyl(methyl)amino]-6-methylsulfanylbenzenecarbothioamide has a molecular weight of 298.48 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxypentyl(methyl)amino]-6-methylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 107199804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).