1-[(2,3-dimethylphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide

C20H30N4OS — CID 1077074

IUPAC1-[(2,3-dimethylphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESCc1cccc(NC(=S)N2CCC(C(N)=O)(N3CCCCC3)CC2)c1C
InChIInChI=1S/C20H30N4OS/c1-15-7-6-8-17(16(15)2)22-19(26)23-13-9-20(10-14-23,18(21)25)24-11-4-3-5-12-24/h6-8H,3-5,9-14H2,1-2H3,(H2,21,25)(H,22,26)
InChIKeyNCDJPTZODCZVFS-UHFFFAOYSA-N
MW374.55 g/mol
LogP2.81
Rot. Bonds3

About 1-[(2,3-dimethylphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide

1-[(2,3-dimethylphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 1077074) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-[(2,3-dimethylphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2,3-dimethylphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID1077074
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name1-[(2,3-dimethylphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESCc1cccc(NC(=S)N2CCC(C(N)=O)(N3CCCCC3)CC2)c1C
InChIInChI=1S/C20H30N4OS/c1-15-7-6-8-17(16(15)2)22-19(26)23-13-9-20(10-14-23,18(21)25)24-11-4-3-5-12-24/h6-8H,3-5,9-14H2,1-2H3,(H2,21,25)(H,22,26)
InChIKeyNCDJPTZODCZVFS-UHFFFAOYSA-N
XLogP2.81
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 52.81
H-Bond Donors ≤ 52
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 1-[(2,3-dimethylphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[(2,3-dimethylphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 1077074) is 1-[(2,3-dimethylphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(2,3-dimethylphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(2,3-dimethylphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide is Cc1cccc(NC(=S)N2CCC(C(N)=O)(N3CCCCC3)CC2)c1C.
What is the InChIKey of 1-[(2,3-dimethylphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is NCDJPTZODCZVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-15-7-6-8-17(16(15)2)22-19(26)23-13-9-20(10-14-23,18(21)25)24-11-4-3-5-12-24/h6-8H,3-5,9-14H2,1-2H3,(H2,21,25)(H,22,26).
What are the key properties of 1-[(2,3-dimethylphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[(2,3-dimethylphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 374.55 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethylphenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 1077074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).