1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine

C12H18N2O2S — CID 43511597

IUPAC1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)c1ccccn1
InChIInChI=1S/C12H18N2O2S/c1-10(12-4-2-3-7-13-12)14-11-5-8-17(15,16)9-6-11/h2-4,7,10-11,14H,5-6,8-9H2,1H3
InChIKeyUNJBMCPUCGFCQQ-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.31
Rot. Bonds3

About 1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine

1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine (PubChem CID 43511597) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine
PubChem CID43511597
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)c1ccccn1
InChIInChI=1S/C12H18N2O2S/c1-10(12-4-2-3-7-13-12)14-11-5-8-17(15,16)9-6-11/h2-4,7,10-11,14H,5-6,8-9H2,1H3
InChIKeyUNJBMCPUCGFCQQ-UHFFFAOYSA-N
XLogP1.31
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-pyridin-2-ylethyl]cyclododecanamine
CID 29052683
N-[(1S)-1-pyridin-2-ylethyl]cycloheptanamine
CID 28647798
N-(1-pyridin-2-ylethyl)cyclooctanamine
CID 43178142
N-[(1S)-1-pyridin-2-ylethyl]piperidin-4-amine
CID 81401330
1-[4-(1-pyridin-2-ylethylamino)piperidin-1-yl]ethanone
CID 43223671
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 94148998
1-methyl-N-(1-pyridin-2-ylethyl)pyrrolidin-3-amine
CID 61461637
1-phenyl-N-[(1R)-1-pyridin-2-ylethyl]piperidin-4-amine
CID 106820380
N,N-dimethyl-4-[[(1S)-1-pyridin-2-ylethyl]amino]piperidine-1-carboxamide
CID 83262155
3,5-dimethyl-N-(1-pyridin-2-ylethyl)cyclohexan-1-amine
CID 64723808
1,1-dioxo-N-[(1S)-1-pyridin-3-ylethyl]thian-4-amine
CID 81406804
(3S)-N-(1-pyridin-2-ylethyl)pyrrolidin-3-amine
CID 71637667

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine?
The IUPAC name of 1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine (CID 43511597) is 1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine is CC(NC1CCS(=O)(=O)CC1)c1ccccn1.
What is the InChIKey of 1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine?
The InChIKey is UNJBMCPUCGFCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-10(12-4-2-3-7-13-12)14-11-5-8-17(15,16)9-6-11/h2-4,7,10-11,14H,5-6,8-9H2,1H3.
What are the key properties of 1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine?
1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine has a molecular weight of 254.35 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine is sourced from PubChem (CID 43511597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).