N-[4-[[4-(methylideneamino)-3-pyridinyl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]formamide

C15H15N3OS — CID 143288299

IUPACN-[4-[[4-(methylideneamino)-3-pyridinyl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]formamide
SMILESC=Nc1ccncc1SCC1=CC=CC(NC=O)=CC1
InChIInChI=1S/C15H15N3OS/c1-16-14-7-8-17-9-15(14)20-10-12-3-2-4-13(6-5-12)18-11-19/h2-4,6-9,11H,1,5,10H2,(H,18,19)
InChIKeySJBJKIYLMZHAFW-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.02
Rot. Bonds6

About N-[4-[[4-(methylideneamino)-3-pyridinyl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]formamide

N-[4-[[4-(methylideneamino)-3-pyridinyl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]formamide (PubChem CID 143288299) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is N-[4-[[4-(methylideneamino)-3-pyridinyl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]formamide.

Molecular Properties

Compound NameN-[4-[[4-(methylideneamino)-3-pyridinyl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]formamide
PubChem CID143288299
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC NameN-[4-[[4-(methylideneamino)-3-pyridinyl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]formamide
SMILESC=Nc1ccncc1SCC1=CC=CC(NC=O)=CC1
InChIInChI=1S/C15H15N3OS/c1-16-14-7-8-17-9-15(14)20-10-12-3-2-4-13(6-5-12)18-11-19/h2-4,6-9,11H,1,5,10H2,(H,18,19)
InChIKeySJBJKIYLMZHAFW-UHFFFAOYSA-N
XLogP3.02
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(methylideneamino)-3-pyridinyl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]formamide?
The IUPAC name of N-[4-[[4-(methylideneamino)-3-pyridinyl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]formamide (CID 143288299) is N-[4-[[4-(methylideneamino)-3-pyridinyl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]formamide.
What is the SMILES notation for N-[4-[[4-(methylideneamino)-3-pyridinyl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]formamide?
The canonical SMILES for N-[4-[[4-(methylideneamino)-3-pyridinyl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]formamide is C=Nc1ccncc1SCC1=CC=CC(NC=O)=CC1.
What is the InChIKey of N-[4-[[4-(methylideneamino)-3-pyridinyl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]formamide?
The InChIKey is SJBJKIYLMZHAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-16-14-7-8-17-9-15(14)20-10-12-3-2-4-13(6-5-12)18-11-19/h2-4,6-9,11H,1,5,10H2,(H,18,19).
What are the key properties of N-[4-[[4-(methylideneamino)-3-pyridinyl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]formamide?
N-[4-[[4-(methylideneamino)-3-pyridinyl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]formamide has a molecular weight of 285.37 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(methylideneamino)-3-pyridinyl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]formamide is sourced from PubChem (CID 143288299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).