N-(1-carbamothioylcyclooctyl)-3-methylpyridine-2-carboxamide

C16H23N3OS — CID 62340478

IUPACN-(1-carbamothioylcyclooctyl)-3-methylpyridine-2-carboxamide
SMILESCc1cccnc1C(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C16H23N3OS/c1-12-8-7-11-18-13(12)14(20)19-16(15(17)21)9-5-3-2-4-6-10-16/h7-8,11H,2-6,9-10H2,1H3,(H2,17,21)(H,19,20)
InChIKeyYZKJCCMQUKDCIE-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.89
Rot. Bonds3

About N-(1-carbamothioylcyclooctyl)-3-methylpyridine-2-carboxamide

N-(1-carbamothioylcyclooctyl)-3-methylpyridine-2-carboxamide (PubChem CID 62340478) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-(1-carbamothioylcyclooctyl)-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1-carbamothioylcyclooctyl)-3-methylpyridine-2-carboxamide
PubChem CID62340478
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-(1-carbamothioylcyclooctyl)-3-methylpyridine-2-carboxamide
SMILESCc1cccnc1C(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C16H23N3OS/c1-12-8-7-11-18-13(12)14(20)19-16(15(17)21)9-5-3-2-4-6-10-16/h7-8,11H,2-6,9-10H2,1H3,(H2,17,21)(H,19,20)
InChIKeyYZKJCCMQUKDCIE-UHFFFAOYSA-N
XLogP2.89
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.89
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 N-(1-carbamothioylcyclooctyl)-3-methylpyridine-2-carboxamide?
The IUPAC name of N-(1-carbamothioylcyclooctyl)-3-methylpyridine-2-carboxamide (CID 62340478) is N-(1-carbamothioylcyclooctyl)-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-(1-carbamothioylcyclooctyl)-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-(1-carbamothioylcyclooctyl)-3-methylpyridine-2-carboxamide is Cc1cccnc1C(=O)NC1(C(N)=S)CCCCCCC1.
What is the InChIKey of N-(1-carbamothioylcyclooctyl)-3-methylpyridine-2-carboxamide?
The InChIKey is YZKJCCMQUKDCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-12-8-7-11-18-13(12)14(20)19-16(15(17)21)9-5-3-2-4-6-10-16/h7-8,11H,2-6,9-10H2,1H3,(H2,17,21)(H,19,20).
What are the key properties of N-(1-carbamothioylcyclooctyl)-3-methylpyridine-2-carboxamide?
N-(1-carbamothioylcyclooctyl)-3-methylpyridine-2-carboxamide has a molecular weight of 305.45 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcyclooctyl)-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 62340478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).