N-(2,3-dimethylphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide

C18H21N3O2S — CID 2917877

IUPACN-(2,3-dimethylphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c1C
InChIInChI=1S/C18H21N3O2S/c1-13-5-3-6-15(14(13)2)19-18(24)21-10-8-20(9-11-21)17(22)16-7-4-12-23-16/h3-7,12H,8-11H2,1-2H3,(H,19,24)
InChIKeySPGUWTUDOPSEKI-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.05
Rot. Bonds2

About N-(2,3-dimethylphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide

N-(2,3-dimethylphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide (PubChem CID 2917877) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide
PubChem CID2917877
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-(2,3-dimethylphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c1C
InChIInChI=1S/C18H21N3O2S/c1-13-5-3-6-15(14(13)2)19-18(24)21-10-8-20(9-11-21)17(22)16-7-4-12-23-16/h3-7,12H,8-11H2,1-2H3,(H,19,24)
InChIKeySPGUWTUDOPSEKI-UHFFFAOYSA-N
XLogP3.05
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,3-dimethylphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2,3-dimethylphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide (CID 2917877) is N-(2,3-dimethylphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide is Cc1cccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
The InChIKey is SPGUWTUDOPSEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13-5-3-6-15(14(13)2)19-18(24)21-10-8-20(9-11-21)17(22)16-7-4-12-23-16/h3-7,12H,8-11H2,1-2H3,(H,19,24).
What are the key properties of N-(2,3-dimethylphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide?
N-(2,3-dimethylphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide has a molecular weight of 343.45 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4-(furan-2-carbonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2917877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).