N-[1-[(3,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclopropanecarboxamide

C18H25N3OS — CID 3218740

IUPACN-[1-[(3,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(C)cc(NC(=S)N2CCC(NC(=O)C3CC3)CC2)c1
InChIInChI=1S/C18H25N3OS/c1-12-9-13(2)11-16(10-12)20-18(23)21-7-5-15(6-8-21)19-17(22)14-3-4-14/h9-11,14-15H,3-8H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyQPANZANXHHFZQF-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.99
Rot. Bonds3

About N-[1-[(3,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclopropanecarboxamide

N-[1-[(3,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclopropanecarboxamide (PubChem CID 3218740) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is N-[1-[(3,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[(3,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclopropanecarboxamide
PubChem CID3218740
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC NameN-[1-[(3,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(C)cc(NC(=S)N2CCC(NC(=O)C3CC3)CC2)c1
InChIInChI=1S/C18H25N3OS/c1-12-9-13(2)11-16(10-12)20-18(23)21-7-5-15(6-8-21)19-17(22)14-3-4-14/h9-11,14-15H,3-8H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyQPANZANXHHFZQF-UHFFFAOYSA-N
XLogP2.99
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[1-[(3,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[(3,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclopropanecarboxamide (CID 3218740) is N-[1-[(3,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[(3,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[(3,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclopropanecarboxamide is Cc1cc(C)cc(NC(=S)N2CCC(NC(=O)C3CC3)CC2)c1.
What is the InChIKey of N-[1-[(3,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclopropanecarboxamide?
The InChIKey is QPANZANXHHFZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-12-9-13(2)11-16(10-12)20-18(23)21-7-5-15(6-8-21)19-17(22)14-3-4-14/h9-11,14-15H,3-8H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N-[1-[(3,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclopropanecarboxamide?
N-[1-[(3,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclopropanecarboxamide has a molecular weight of 331.49 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 3218740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).