N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide

C14H20N2S2 — CID 56629926

IUPACN-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide
SMILESCC(C)NC(=S)C1(c2cccnc2)CCCCS1
InChIInChI=1S/C14H20N2S2/c1-11(2)16-13(17)14(7-3-4-9-18-14)12-6-5-8-15-10-12/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyUSWIROFHBXLTLX-UHFFFAOYSA-N
MW280.46 g/mol
LogP3.52
Rot. Bonds3

About N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide

N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide (PubChem CID 56629926) has the molecular formula C14H20N2S2 and a molecular weight of 280.46 g/mol. Its IUPAC name is N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide.

Molecular Properties

Compound NameN-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide
PubChem CID56629926
Molecular FormulaC14H20N2S2
Molecular Weight280.46 g/mol
Exact Mass280.11
IUPAC NameN-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide
SMILESCC(C)NC(=S)C1(c2cccnc2)CCCCS1
InChIInChI=1S/C14H20N2S2/c1-11(2)16-13(17)14(7-3-4-9-18-14)12-6-5-8-15-10-12/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyUSWIROFHBXLTLX-UHFFFAOYSA-N
XLogP3.52
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.52
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-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide?
The IUPAC name of N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide (CID 56629926) is N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide.
What is the SMILES notation for N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide?
The canonical SMILES for N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide is CC(C)NC(=S)C1(c2cccnc2)CCCCS1.
What is the InChIKey of N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide?
The InChIKey is USWIROFHBXLTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S2/c1-11(2)16-13(17)14(7-3-4-9-18-14)12-6-5-8-15-10-12/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,16,17).
What are the key properties of N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide?
N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide has a molecular weight of 280.46 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-pyridin-3-ylthiane-2-carbothioamide is sourced from PubChem (CID 56629926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).