1-N-[[5-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]cyclobutane-1,3-diamine

C16H19N3OS — CID 153363137

IUPAC1-N-[[5-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]cyclobutane-1,3-diamine
SMILESCOc1ccc(-c2ccc(SNC3CC(N)C3)nc2)cc1
InChIInChI=1S/C16H19N3OS/c1-20-15-5-2-11(3-6-15)12-4-7-16(18-10-12)21-19-14-8-13(17)9-14/h2-7,10,13-14,19H,8-9,17H2,1H3
InChIKeyJQFXJQVKTHGKFM-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.84
Rot. Bonds5

About 1-N-[[5-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]cyclobutane-1,3-diamine

1-N-[[5-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]cyclobutane-1,3-diamine (PubChem CID 153363137) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-N-[[5-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[[5-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]cyclobutane-1,3-diamine
PubChem CID153363137
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-N-[[5-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]cyclobutane-1,3-diamine
SMILESCOc1ccc(-c2ccc(SNC3CC(N)C3)nc2)cc1
InChIInChI=1S/C16H19N3OS/c1-20-15-5-2-11(3-6-15)12-4-7-16(18-10-12)21-19-14-8-13(17)9-14/h2-7,10,13-14,19H,8-9,17H2,1H3
InChIKeyJQFXJQVKTHGKFM-UHFFFAOYSA-N
XLogP2.84
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[[5-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]cyclobutane-1,3-diamine?
The IUPAC name of 1-N-[[5-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]cyclobutane-1,3-diamine (CID 153363137) is 1-N-[[5-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-[[5-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-[[5-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]cyclobutane-1,3-diamine is COc1ccc(-c2ccc(SNC3CC(N)C3)nc2)cc1.
What is the InChIKey of 1-N-[[5-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]cyclobutane-1,3-diamine?
The InChIKey is JQFXJQVKTHGKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-20-15-5-2-11(3-6-15)12-4-7-16(18-10-12)21-19-14-8-13(17)9-14/h2-7,10,13-14,19H,8-9,17H2,1H3.
What are the key properties of 1-N-[[5-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]cyclobutane-1,3-diamine?
1-N-[[5-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]cyclobutane-1,3-diamine has a molecular weight of 301.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[5-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]cyclobutane-1,3-diamine is sourced from PubChem (CID 153363137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).