N-(2,4-dimethoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide

C18H21N3O4S — CID 1077072

IUPACN-(2,4-dimethoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c(OC)c1
InChIInChI=1S/C18H21N3O4S/c1-23-13-5-6-14(16(12-13)24-2)19-18(26)21-9-7-20(8-10-21)17(22)15-4-3-11-25-15/h3-6,11-12H,7-10H2,1-2H3,(H,19,26)
InChIKeyKPCIBPXKURWJJK-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.45
Rot. Bonds4

About N-(2,4-dimethoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide

N-(2,4-dimethoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide (PubChem CID 1077072) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide
PubChem CID1077072
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC NameN-(2,4-dimethoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c(OC)c1
InChIInChI=1S/C18H21N3O4S/c1-23-13-5-6-14(16(12-13)24-2)19-18(26)21-9-7-20(8-10-21)17(22)15-4-3-11-25-15/h3-6,11-12H,7-10H2,1-2H3,(H,19,26)
InChIKeyKPCIBPXKURWJJK-UHFFFAOYSA-N
XLogP2.45
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide (CID 1077072) is N-(2,4-dimethoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
The InChIKey is KPCIBPXKURWJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-23-13-5-6-14(16(12-13)24-2)19-18(26)21-9-7-20(8-10-21)17(22)15-4-3-11-25-15/h3-6,11-12H,7-10H2,1-2H3,(H,19,26).
What are the key properties of N-(2,4-dimethoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
N-(2,4-dimethoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide has a molecular weight of 375.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1077072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).