2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide

C15H22N2OS — CID 107929374

IUPAC2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide
SMILESCc1ccc(N2CCC(C(C)O)CC2)c(C(N)=S)c1
InChIInChI=1S/C15H22N2OS/c1-10-3-4-14(13(9-10)15(16)19)17-7-5-12(6-8-17)11(2)18/h3-4,9,11-12,18H,5-8H2,1-2H3,(H2,16,19)
InChIKeyNLNAGVWNUXADQC-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.23
Rot. Bonds3

About 2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide

2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide (PubChem CID 107929374) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide
PubChem CID107929374
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide
SMILESCc1ccc(N2CCC(C(C)O)CC2)c(C(N)=S)c1
InChIInChI=1S/C15H22N2OS/c1-10-3-4-14(13(9-10)15(16)19)17-7-5-12(6-8-17)11(2)18/h3-4,9,11-12,18H,5-8H2,1-2H3,(H2,16,19)
InChIKeyNLNAGVWNUXADQC-UHFFFAOYSA-N
XLogP2.23
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.23
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

5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 107929367
2-[4-(2-hydroxyethoxy)piperidin-1-yl]-5-methylbenzenecarbothioamide
CID 107929191
5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 103495712
2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide
CID 107928962
2-[4-(1-hydroxyethyl)piperidin-1-yl]-4-methylbenzonitrile
CID 106835908
5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 107930632
2-(3-methoxy-4-methylpiperidin-1-yl)-5-methylbenzenecarbothioamide
CID 107929353
5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107928635
1-[1-(2-amino-5-methylphenyl)pyrrolidin-3-yl]ethanol
CID 112624192
2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide
CID 107928760
2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 106835977
2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide
CID 107929385

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide?
The IUPAC name of 2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide (CID 107929374) is 2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide is Cc1ccc(N2CCC(C(C)O)CC2)c(C(N)=S)c1.
What is the InChIKey of 2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide?
The InChIKey is NLNAGVWNUXADQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-10-3-4-14(13(9-10)15(16)19)17-7-5-12(6-8-17)11(2)18/h3-4,9,11-12,18H,5-8H2,1-2H3,(H2,16,19).
What are the key properties of 2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide?
2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide has a molecular weight of 278.42 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107929374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).