1-(butylcarbamothioyl)-N,4-dimethyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-5-carboxamide

C16H29N3OS — CID 155037718

IUPAC1-(butylcarbamothioyl)-N,4-dimethyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-5-carboxamide
SMILESCCCCNC(=S)N1CCC(C)=C(C(=O)N(C)C(C)C)C1
InChIInChI=1S/C16H29N3OS/c1-6-7-9-17-16(21)19-10-8-13(4)14(11-19)15(20)18(5)12(2)3/h12H,6-11H2,1-5H3,(H,17,21)
InChIKeyCORZELAQUMGWRJ-UHFFFAOYSA-N
MW311.50 g/mol
LogP2.55
Rot. Bonds5

About 1-(butylcarbamothioyl)-N,4-dimethyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-5-carboxamide

1-(butylcarbamothioyl)-N,4-dimethyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-5-carboxamide (PubChem CID 155037718) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is 1-(butylcarbamothioyl)-N,4-dimethyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-5-carboxamide.

Molecular Properties

Compound Name1-(butylcarbamothioyl)-N,4-dimethyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-5-carboxamide
PubChem CID155037718
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC Name1-(butylcarbamothioyl)-N,4-dimethyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-5-carboxamide
SMILESCCCCNC(=S)N1CCC(C)=C(C(=O)N(C)C(C)C)C1
InChIInChI=1S/C16H29N3OS/c1-6-7-9-17-16(21)19-10-8-13(4)14(11-19)15(20)18(5)12(2)3/h12H,6-11H2,1-5H3,(H,17,21)
InChIKeyCORZELAQUMGWRJ-UHFFFAOYSA-N
XLogP2.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(butylcarbamothioyl)-N,4-dimethyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-5-carboxamide?
The IUPAC name of 1-(butylcarbamothioyl)-N,4-dimethyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-5-carboxamide (CID 155037718) is 1-(butylcarbamothioyl)-N,4-dimethyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-5-carboxamide.
What is the SMILES notation for 1-(butylcarbamothioyl)-N,4-dimethyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-5-carboxamide?
The canonical SMILES for 1-(butylcarbamothioyl)-N,4-dimethyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-5-carboxamide is CCCCNC(=S)N1CCC(C)=C(C(=O)N(C)C(C)C)C1.
What is the InChIKey of 1-(butylcarbamothioyl)-N,4-dimethyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-5-carboxamide?
The InChIKey is CORZELAQUMGWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c1-6-7-9-17-16(21)19-10-8-13(4)14(11-19)15(20)18(5)12(2)3/h12H,6-11H2,1-5H3,(H,17,21).
What are the key properties of 1-(butylcarbamothioyl)-N,4-dimethyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-5-carboxamide?
1-(butylcarbamothioyl)-N,4-dimethyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-5-carboxamide has a molecular weight of 311.50 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylcarbamothioyl)-N,4-dimethyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-5-carboxamide is sourced from PubChem (CID 155037718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).