1-oxo-N-(4-pyrrolidin-1-ylphenyl)thian-4-amine

C15H22N2OS — CID 54981528

IUPAC1-oxo-N-(4-pyrrolidin-1-ylphenyl)thian-4-amine
SMILESO=S1CCC(Nc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C15H22N2OS/c18-19-11-7-14(8-12-19)16-13-3-5-15(6-4-13)17-9-1-2-10-17/h3-6,14,16H,1-2,7-12H2
InChIKeyMGUVYCNVGYTXBJ-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.61
Rot. Bonds3

About 1-oxo-N-(4-pyrrolidin-1-ylphenyl)thian-4-amine

1-oxo-N-(4-pyrrolidin-1-ylphenyl)thian-4-amine (PubChem CID 54981528) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-oxo-N-(4-pyrrolidin-1-ylphenyl)thian-4-amine.

Molecular Properties

Compound Name1-oxo-N-(4-pyrrolidin-1-ylphenyl)thian-4-amine
PubChem CID54981528
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name1-oxo-N-(4-pyrrolidin-1-ylphenyl)thian-4-amine
SMILESO=S1CCC(Nc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C15H22N2OS/c18-19-11-7-14(8-12-19)16-13-3-5-15(6-4-13)17-9-1-2-10-17/h3-6,14,16H,1-2,7-12H2
InChIKeyMGUVYCNVGYTXBJ-UHFFFAOYSA-N
XLogP2.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-pyrrolidin-1-ylphenyl)piperidin-4-amine
CID 61015948
N-(4-piperidin-1-ylphenyl)thian-4-amine
CID 43715688
1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine
CID 55025310
1-methyl-N-(4-piperidin-1-ylphenyl)pyrrolidin-3-amine
CID 55139850
N-(3-propan-2-ylcyclobutyl)-4-pyrrolidin-1-ylaniline
CID 103561450
trans-(1S,2S)-2-(4-piperidin-1-ylanilino)cyclohexan-1-ol
CID 102731230
trans-(1S,2S)-2-(4-piperidin-1-ylanilino)cyclopentan-1-ol
CID 102733437
trans-(1R,2R)-2-(4-piperidin-1-ylanilino)cyclopentan-1-ol
CID 102733438
N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43732240
4-pyrrolidin-1-yl-N-(3,3,5-trimethylcyclohexyl)aniline
CID 43732195
N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 41491961
4-(cyclohexylamino)-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 109205031

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-(4-pyrrolidin-1-ylphenyl)thian-4-amine?
The IUPAC name of 1-oxo-N-(4-pyrrolidin-1-ylphenyl)thian-4-amine (CID 54981528) is 1-oxo-N-(4-pyrrolidin-1-ylphenyl)thian-4-amine.
What is the SMILES notation for 1-oxo-N-(4-pyrrolidin-1-ylphenyl)thian-4-amine?
The canonical SMILES for 1-oxo-N-(4-pyrrolidin-1-ylphenyl)thian-4-amine is O=S1CCC(Nc2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of 1-oxo-N-(4-pyrrolidin-1-ylphenyl)thian-4-amine?
The InChIKey is MGUVYCNVGYTXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c18-19-11-7-14(8-12-19)16-13-3-5-15(6-4-13)17-9-1-2-10-17/h3-6,14,16H,1-2,7-12H2.
What are the key properties of 1-oxo-N-(4-pyrrolidin-1-ylphenyl)thian-4-amine?
1-oxo-N-(4-pyrrolidin-1-ylphenyl)thian-4-amine has a molecular weight of 278.42 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-(4-pyrrolidin-1-ylphenyl)thian-4-amine is sourced from PubChem (CID 54981528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).