3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-methoxybenzenecarbothioamide

C16H24N2O2S — CID 106836011

IUPAC3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1CN1CCC(C(C)O)CC1
InChIInChI=1S/C16H24N2O2S/c1-11(19)12-5-7-18(8-6-12)10-14-9-13(16(17)21)3-4-15(14)20-2/h3-4,9,11-12,19H,5-8,10H2,1-2H3,(H2,17,21)
InChIKeyDWHODAQQHDPISC-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.92
Rot. Bonds5

About 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-methoxybenzenecarbothioamide

3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-methoxybenzenecarbothioamide (PubChem CID 106836011) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-methoxybenzenecarbothioamide
PubChem CID106836011
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)cc1CN1CCC(C(C)O)CC1
InChIInChI=1S/C16H24N2O2S/c1-11(19)12-5-7-18(8-6-12)10-14-9-13(16(17)21)3-4-15(14)20-2/h3-4,9,11-12,19H,5-8,10H2,1-2H3,(H2,17,21)
InChIKeyDWHODAQQHDPISC-UHFFFAOYSA-N
XLogP1.92
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(5-amino-2-methoxyphenyl)methyl]piperidin-4-yl]ethanol
CID 106835457
1-[4-methoxy-3-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]ethanone
CID 103714072
4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495778
1-[1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]piperidin-4-yl]ethanol
CID 106835613
1-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920705
4-methoxy-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889138
4-methoxy-3-[(4-methylpiperidin-1-yl)methyl]benzoic acid
CID 62019516
1-[1-[(2-chloro-4-methoxyphenyl)methyl]piperidin-4-yl]ethanol
CID 111824353
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-methoxybenzoic acid
CID 62019164
4-fluoro-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 63973088
4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 24701063
[1-[(5-amino-2-methoxyphenyl)methyl]piperidin-4-yl]methanol
CID 43134614

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-methoxybenzenecarbothioamide?
The IUPAC name of 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-methoxybenzenecarbothioamide (CID 106836011) is 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-methoxybenzenecarbothioamide?
The canonical SMILES for 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)cc1CN1CCC(C(C)O)CC1.
What is the InChIKey of 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-methoxybenzenecarbothioamide?
The InChIKey is DWHODAQQHDPISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-11(19)12-5-7-18(8-6-12)10-14-9-13(16(17)21)3-4-15(14)20-2/h3-4,9,11-12,19H,5-8,10H2,1-2H3,(H2,17,21).
What are the key properties of 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-methoxybenzenecarbothioamide?
3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-methoxybenzenecarbothioamide has a molecular weight of 308.45 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 106836011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).