N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide

C18H23N3O2S — CID 3749798

IUPACN-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)NCc3ccco3)CC2C)cc1
InChIInChI=1S/C18H23N3O2S/c1-14-13-20(18(24)19-12-17-4-3-11-23-17)9-10-21(14)15-5-7-16(22-2)8-6-15/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,19,24)
InChIKeyAFUBNFJZTIWLFO-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.87
Rot. Bonds4

About N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide

N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide (PubChem CID 3749798) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide
PubChem CID3749798
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)NCc3ccco3)CC2C)cc1
InChIInChI=1S/C18H23N3O2S/c1-14-13-20(18(24)19-12-17-4-3-11-23-17)9-10-21(14)15-5-7-16(22-2)8-6-15/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,19,24)
InChIKeyAFUBNFJZTIWLFO-UHFFFAOYSA-N
XLogP2.87
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 2209070
4-(4-methoxyphenyl)-3-methyl-N-(2-phenylphenyl)piperazine-1-carbothioamide
CID 23991043
N-(furan-2-ylmethyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108945089
4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3868005
N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 859016
N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 2955625
N-(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 82287654
4-(4-methoxyphenyl)-3-methyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 5005350
(3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide
CID 51390056
4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 9098056
(2S)-N-(furan-2-ylmethyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 8657890
(3R)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1456683

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide (CID 3749798) is N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide is COc1ccc(N2CCN(C(=S)NCc3ccco3)CC2C)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide?
The InChIKey is AFUBNFJZTIWLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-14-13-20(18(24)19-12-17-4-3-11-23-17)9-10-21(14)15-5-7-16(22-2)8-6-15/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,19,24).
What are the key properties of N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide?
N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide has a molecular weight of 345.47 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-3-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 3749798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).