N,N'-diamino-2-aminosulfanyl-4-[4-(oxan-4-yl)phenyl]pyridine-3-carboximidamide

C17H22N6OS — CID 144893575

IUPACN,N'-diamino-2-aminosulfanyl-4-[4-(oxan-4-yl)phenyl]pyridine-3-carboximidamide
SMILESN/N=C(\NN)c1c(-c2ccc(C3CCOCC3)cc2)ccnc1SN
InChIInChI=1S/C17H22N6OS/c18-22-16(23-19)15-14(5-8-21-17(15)25-20)13-3-1-11(2-4-13)12-6-9-24-10-7-12/h1-5,8,12H,6-7,9-10,18-20H2,(H,22,23)
InChIKeySCXWVNJPWNESRH-UHFFFAOYSA-N
MW358.47 g/mol
LogP1.69
Rot. Bonds4

About N,N'-diamino-2-aminosulfanyl-4-[4-(oxan-4-yl)phenyl]pyridine-3-carboximidamide

N,N'-diamino-2-aminosulfanyl-4-[4-(oxan-4-yl)phenyl]pyridine-3-carboximidamide (PubChem CID 144893575) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is N,N'-diamino-2-aminosulfanyl-4-[4-(oxan-4-yl)phenyl]pyridine-3-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-2-aminosulfanyl-4-[4-(oxan-4-yl)phenyl]pyridine-3-carboximidamide
PubChem CID144893575
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
IUPAC NameN,N'-diamino-2-aminosulfanyl-4-[4-(oxan-4-yl)phenyl]pyridine-3-carboximidamide
SMILESN/N=C(\NN)c1c(-c2ccc(C3CCOCC3)cc2)ccnc1SN
InChIInChI=1S/C17H22N6OS/c18-22-16(23-19)15-14(5-8-21-17(15)25-20)13-3-1-11(2-4-13)12-6-9-24-10-7-12/h1-5,8,12H,6-7,9-10,18-20H2,(H,22,23)
InChIKeySCXWVNJPWNESRH-UHFFFAOYSA-N
XLogP1.69
TPSA124.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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,N'-diamino-2-aminosulfanyl-4-[4-(oxan-4-yl)phenyl]pyridine-3-carboximidamide?
The IUPAC name of N,N'-diamino-2-aminosulfanyl-4-[4-(oxan-4-yl)phenyl]pyridine-3-carboximidamide (CID 144893575) is N,N'-diamino-2-aminosulfanyl-4-[4-(oxan-4-yl)phenyl]pyridine-3-carboximidamide.
What is the SMILES notation for N,N'-diamino-2-aminosulfanyl-4-[4-(oxan-4-yl)phenyl]pyridine-3-carboximidamide?
The canonical SMILES for N,N'-diamino-2-aminosulfanyl-4-[4-(oxan-4-yl)phenyl]pyridine-3-carboximidamide is N/N=C(\NN)c1c(-c2ccc(C3CCOCC3)cc2)ccnc1SN.
What is the InChIKey of N,N'-diamino-2-aminosulfanyl-4-[4-(oxan-4-yl)phenyl]pyridine-3-carboximidamide?
The InChIKey is SCXWVNJPWNESRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6OS/c18-22-16(23-19)15-14(5-8-21-17(15)25-20)13-3-1-11(2-4-13)12-6-9-24-10-7-12/h1-5,8,12H,6-7,9-10,18-20H2,(H,22,23).
What are the key properties of N,N'-diamino-2-aminosulfanyl-4-[4-(oxan-4-yl)phenyl]pyridine-3-carboximidamide?
N,N'-diamino-2-aminosulfanyl-4-[4-(oxan-4-yl)phenyl]pyridine-3-carboximidamide has a molecular weight of 358.47 g/mol, XLogP of 1.69, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-2-aminosulfanyl-4-[4-(oxan-4-yl)phenyl]pyridine-3-carboximidamide is sourced from PubChem (CID 144893575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).