4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide

C13H19N3OS — CID 100570111

IUPAC4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C13H19N3OS/c1-14-13(18)16-7-5-15(6-8-16)10-11-3-2-4-12(17)9-11/h2-4,9,17H,5-8,10H2,1H3,(H,14,18)
InChIKeyDVNZKNVWDQVKCC-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.01
Rot. Bonds2

About 4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide

4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide (PubChem CID 100570111) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide
PubChem CID100570111
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C13H19N3OS/c1-14-13(18)16-7-5-15(6-8-16)10-11-3-2-4-12(17)9-11/h2-4,9,17H,5-8,10H2,1H3,(H,14,18)
InChIKeyDVNZKNVWDQVKCC-UHFFFAOYSA-N
XLogP1.01
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.01
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

N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
CID 100569705
N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
CID 100569882
4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 133185630
3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 82187897
1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 59140032
3-[[4-(2-bromoethyl)piperazin-1-yl]methyl]phenol
CID 80673903
1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide
CID 107161649
4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide
CID 19291665
N-ethyl-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289450
1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119873868
N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574348
2-hydroxy-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 71922355

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide?
The IUPAC name of 4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide (CID 100570111) is 4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide is CNC(=S)N1CCN(Cc2cccc(O)c2)CC1.
What is the InChIKey of 4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide?
The InChIKey is DVNZKNVWDQVKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-14-13(18)16-7-5-15(6-8-16)10-11-3-2-4-12(17)9-11/h2-4,9,17H,5-8,10H2,1H3,(H,14,18).
What are the key properties of 4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide?
4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide has a molecular weight of 265.38 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 100570111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).