4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide

C16H24N2OS — CID 81277043

IUPAC4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(N(CCO)C2CCCCC2)ccc1C(N)=S
InChIInChI=1S/C16H24N2OS/c1-12-11-14(7-8-15(12)16(17)20)18(9-10-19)13-5-3-2-4-6-13/h7-8,11,13,19H,2-6,9-10H2,1H3,(H2,17,20)
InChIKeyGHARVXNMHJQLND-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.76
Rot. Bonds5

About 4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide

4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide (PubChem CID 81277043) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide
PubChem CID81277043
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide
SMILESCc1cc(N(CCO)C2CCCCC2)ccc1C(N)=S
InChIInChI=1S/C16H24N2OS/c1-12-11-14(7-8-15(12)16(17)20)18(9-10-19)13-5-3-2-4-6-13/h7-8,11,13,19H,2-6,9-10H2,1H3,(H2,17,20)
InChIKeyGHARVXNMHJQLND-UHFFFAOYSA-N
XLogP2.76
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.76
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-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide (CID 81277043) is 4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide is Cc1cc(N(CCO)C2CCCCC2)ccc1C(N)=S.
What is the InChIKey of 4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide?
The InChIKey is GHARVXNMHJQLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-12-11-14(7-8-15(12)16(17)20)18(9-10-19)13-5-3-2-4-6-13/h7-8,11,13,19H,2-6,9-10H2,1H3,(H2,17,20).
What are the key properties of 4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide?
4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide has a molecular weight of 292.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81277043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).