2-aminosulfanyl-6-[4-(azetidin-3-yl)phenyl]-3-[(1-prop-2-enylpiperidin-4-yl)methyl]benzenecarboximidamide

C25H33N5S — CID 144893743

IUPAC2-aminosulfanyl-6-[4-(azetidin-3-yl)phenyl]-3-[(1-prop-2-enylpiperidin-4-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(-c2ccc(C3CNC3)cc2)ccc(CC2CCN(CC=C)CC2)c1SN
InChIInChI=1S/C25H33N5S/c1-2-11-30-12-9-17(10-13-30)14-20-7-8-22(23(25(26)27)24(20)31-28)19-5-3-18(4-6-19)21-15-29-16-21/h2-8,17,21,29H,1,9-16,28H2,(H3,26,27)
InChIKeyHHEYCMVGYYSKFX-UHFFFAOYSA-N
MW435.64 g/mol
LogP3.73
Rot. Bonds8

About 2-aminosulfanyl-6-[4-(azetidin-3-yl)phenyl]-3-[(1-prop-2-enylpiperidin-4-yl)methyl]benzenecarboximidamide

2-aminosulfanyl-6-[4-(azetidin-3-yl)phenyl]-3-[(1-prop-2-enylpiperidin-4-yl)methyl]benzenecarboximidamide (PubChem CID 144893743) has the molecular formula C25H33N5S and a molecular weight of 435.64 g/mol. Its IUPAC name is 2-aminosulfanyl-6-[4-(azetidin-3-yl)phenyl]-3-[(1-prop-2-enylpiperidin-4-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-aminosulfanyl-6-[4-(azetidin-3-yl)phenyl]-3-[(1-prop-2-enylpiperidin-4-yl)methyl]benzenecarboximidamide
PubChem CID144893743
Molecular FormulaC25H33N5S
Molecular Weight435.64 g/mol
Exact Mass435.25
IUPAC Name2-aminosulfanyl-6-[4-(azetidin-3-yl)phenyl]-3-[(1-prop-2-enylpiperidin-4-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(-c2ccc(C3CNC3)cc2)ccc(CC2CCN(CC=C)CC2)c1SN
InChIInChI=1S/C25H33N5S/c1-2-11-30-12-9-17(10-13-30)14-20-7-8-22(23(25(26)27)24(20)31-28)19-5-3-18(4-6-19)21-15-29-16-21/h2-8,17,21,29H,1,9-16,28H2,(H3,26,27)
InChIKeyHHEYCMVGYYSKFX-UHFFFAOYSA-N
XLogP3.73
TPSA91.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.64
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-aminosulfanyl-6-[4-(azetidin-3-yl)phenyl]-3-[(1-prop-2-enylpiperidin-4-yl)methyl]benzenecarboximidamide?
The IUPAC name of 2-aminosulfanyl-6-[4-(azetidin-3-yl)phenyl]-3-[(1-prop-2-enylpiperidin-4-yl)methyl]benzenecarboximidamide (CID 144893743) is 2-aminosulfanyl-6-[4-(azetidin-3-yl)phenyl]-3-[(1-prop-2-enylpiperidin-4-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 2-aminosulfanyl-6-[4-(azetidin-3-yl)phenyl]-3-[(1-prop-2-enylpiperidin-4-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 2-aminosulfanyl-6-[4-(azetidin-3-yl)phenyl]-3-[(1-prop-2-enylpiperidin-4-yl)methyl]benzenecarboximidamide is [H]/N=C(\N)c1c(-c2ccc(C3CNC3)cc2)ccc(CC2CCN(CC=C)CC2)c1SN.
What is the InChIKey of 2-aminosulfanyl-6-[4-(azetidin-3-yl)phenyl]-3-[(1-prop-2-enylpiperidin-4-yl)methyl]benzenecarboximidamide?
The InChIKey is HHEYCMVGYYSKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5S/c1-2-11-30-12-9-17(10-13-30)14-20-7-8-22(23(25(26)27)24(20)31-28)19-5-3-18(4-6-19)21-15-29-16-21/h2-8,17,21,29H,1,9-16,28H2,(H3,26,27).
What are the key properties of 2-aminosulfanyl-6-[4-(azetidin-3-yl)phenyl]-3-[(1-prop-2-enylpiperidin-4-yl)methyl]benzenecarboximidamide?
2-aminosulfanyl-6-[4-(azetidin-3-yl)phenyl]-3-[(1-prop-2-enylpiperidin-4-yl)methyl]benzenecarboximidamide has a molecular weight of 435.64 g/mol, XLogP of 3.73, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminosulfanyl-6-[4-(azetidin-3-yl)phenyl]-3-[(1-prop-2-enylpiperidin-4-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 144893743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).