N-(furan-2-ylmethyl)piperazine-1-carbothioamide

C10H15N3OS — CID 82287654

IUPACN-(furan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CCNCC1
InChIInChI=1S/C10H15N3OS/c15-10(13-5-3-11-4-6-13)12-8-9-2-1-7-14-9/h1-2,7,11H,3-6,8H2,(H,12,15)
InChIKeyBQXZDDAQQJIPSW-UHFFFAOYSA-N
MW225.32 g/mol
LogP0.56
Rot. Bonds2

About N-(furan-2-ylmethyl)piperazine-1-carbothioamide

N-(furan-2-ylmethyl)piperazine-1-carbothioamide (PubChem CID 82287654) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)piperazine-1-carbothioamide
PubChem CID82287654
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC NameN-(furan-2-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CCNCC1
InChIInChI=1S/C10H15N3OS/c15-10(13-5-3-11-4-6-13)12-8-9-2-1-7-14-9/h1-2,7,11H,3-6,8H2,(H,12,15)
InChIKeyBQXZDDAQQJIPSW-UHFFFAOYSA-N
XLogP0.56
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 50.56
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,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 859016
4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3868005
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide
CID 1245943
N-(furan-2-ylmethyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide
CID 7944131
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazin-4-ium-1-carbothioamide
CID 7346663
N-(furan-2-ylmethyl)-2-pyrrolidin-1-yl-2-sulfanylideneacetamide
CID 2975846
N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 8564956
2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 43162513
N-(furan-2-ylmethylcarbamoyl)-2-piperazin-1-ylacetamide
CID 43348702
5-[4-(furan-2-ylmethylcarbamothioyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 43076327
4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-1-carbothioamide
CID 1430511
4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 9098056

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of N-(furan-2-ylmethyl)piperazine-1-carbothioamide (CID 82287654) is N-(furan-2-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(furan-2-ylmethyl)piperazine-1-carbothioamide is S=C(NCc1ccco1)N1CCNCC1.
What is the InChIKey of N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is BQXZDDAQQJIPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c15-10(13-5-3-11-4-6-13)12-8-9-2-1-7-14-9/h1-2,7,11H,3-6,8H2,(H,12,15).
What are the key properties of N-(furan-2-ylmethyl)piperazine-1-carbothioamide?
N-(furan-2-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 225.32 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 82287654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).