N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine;N-(1-methylpyrrolidin-3-yl)sulfanylformamide

C19H29N3OS — CID 142513160

IUPACN-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine;N-(1-methylpyrrolidin-3-yl)sulfanylformamide
SMILESCN1CCC(SNC=O)C1.CNc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C13H17N.C6H12N2OS/c1-14-13-11-6-2-4-9(11)8-10-5-3-7-12(10)13;1-8-3-2-6(4-8)10-7-5-9/h8,14H,2-7H2,1H3;5-6H,2-4H2,1H3,(H,7,9)
InChIKeyWDCIDAHOLNRXNM-UHFFFAOYSA-N
MW347.53 g/mol
LogP2.79
Rot. Bonds4

About N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine;N-(1-methylpyrrolidin-3-yl)sulfanylformamide

N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine;N-(1-methylpyrrolidin-3-yl)sulfanylformamide (PubChem CID 142513160) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine;N-(1-methylpyrrolidin-3-yl)sulfanylformamide.

Molecular Properties

Compound NameN-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine;N-(1-methylpyrrolidin-3-yl)sulfanylformamide
PubChem CID142513160
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC NameN-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine;N-(1-methylpyrrolidin-3-yl)sulfanylformamide
SMILESCN1CCC(SNC=O)C1.CNc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C13H17N.C6H12N2OS/c1-14-13-11-6-2-4-9(11)8-10-5-3-7-12(10)13;1-8-3-2-6(4-8)10-7-5-9/h8,14H,2-7H2,1H3;5-6H,2-4H2,1H3,(H,7,9)
InChIKeyWDCIDAHOLNRXNM-UHFFFAOYSA-N
XLogP2.79
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine;N-(1-methylpyrrolidin-3-yl)sulfanylformamide?
The IUPAC name of N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine;N-(1-methylpyrrolidin-3-yl)sulfanylformamide (CID 142513160) is N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine;N-(1-methylpyrrolidin-3-yl)sulfanylformamide.
What is the SMILES notation for N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine;N-(1-methylpyrrolidin-3-yl)sulfanylformamide?
The canonical SMILES for N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine;N-(1-methylpyrrolidin-3-yl)sulfanylformamide is CN1CCC(SNC=O)C1.CNc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine;N-(1-methylpyrrolidin-3-yl)sulfanylformamide?
The InChIKey is WDCIDAHOLNRXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.C6H12N2OS/c1-14-13-11-6-2-4-9(11)8-10-5-3-7-12(10)13;1-8-3-2-6(4-8)10-7-5-9/h8,14H,2-7H2,1H3;5-6H,2-4H2,1H3,(H,7,9).
What are the key properties of N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine;N-(1-methylpyrrolidin-3-yl)sulfanylformamide?
N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine;N-(1-methylpyrrolidin-3-yl)sulfanylformamide has a molecular weight of 347.53 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine;N-(1-methylpyrrolidin-3-yl)sulfanylformamide is sourced from PubChem (CID 142513160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).