1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine

C12H18N2O2S — CID 81404409

IUPAC1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine
SMILESC[C@@H](NC1CCS(=O)(=O)CC1)c1cccnc1
InChIInChI=1S/C12H18N2O2S/c1-10(11-3-2-6-13-9-11)14-12-4-7-17(15,16)8-5-12/h2-3,6,9-10,12,14H,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyRKOPEEHPGKTBHW-SNVBAGLBSA-N
MW254.35 g/mol
LogP1.31
Rot. Bonds3

About 1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine

1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine (PubChem CID 81404409) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine
PubChem CID81404409
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine
SMILESC[C@@H](NC1CCS(=O)(=O)CC1)c1cccnc1
InChIInChI=1S/C12H18N2O2S/c1-10(11-3-2-6-13-9-11)14-12-4-7-17(15,16)8-5-12/h2-3,6,9-10,12,14H,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyRKOPEEHPGKTBHW-SNVBAGLBSA-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

1,1-dioxo-N-[(1S)-1-pyridin-3-ylethyl]thian-4-amine
CID 81406804
N-[(1S)-1-pyridin-3-ylethyl]cyclopropanamine
CID 26385082
N-[(1S)-1-pyridin-3-ylethyl]cycloheptanamine
CID 28646604
N-(1-pyridin-3-ylethyl)cyclododecanamine
CID 43079395
N-(1-pyridin-3-ylethyl)spiro[4.5]decan-8-amine
CID 114817153
1-[4-[[(1S)-1-pyridin-3-ylethyl]amino]piperidin-1-yl]ethanone
CID 78950814
N-[(1S)-1-pyridin-3-ylethyl]azetidin-3-amine
CID 81406806
1-propan-2-yl-N-[(1S)-1-pyridin-3-ylethyl]piperidin-4-amine
CID 28716728
3-N-[(1S)-1-pyridin-3-ylethyl]cyclopentane-1,3-diamine
CID 81406551
1,1-dioxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]thiolan-3-ol
CID 81403977
N-(1-pyridin-3-ylethyl)pyrrolidin-3-amine
CID 79724749
4-propyl-N-[(1S)-1-pyridin-3-ylethyl]cyclohexan-1-amine
CID 28655963

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine?
The IUPAC name of 1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine (CID 81404409) is 1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine is C[C@@H](NC1CCS(=O)(=O)CC1)c1cccnc1.
What is the InChIKey of 1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine?
The InChIKey is RKOPEEHPGKTBHW-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-10(11-3-2-6-13-9-11)14-12-4-7-17(15,16)8-5-12/h2-3,6,9-10,12,14H,4-5,7-8H2,1H3/t10-/m1/s1.
What are the key properties of 1,1-dioxo-N-[(1R)-1-pyridin-3-ylethyl]thian-4-amine?
1,1-dioxo-N-[(1R)-1-pyridin-3-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-[(1R)-1-pyridin-3-ylethyl]thian-4-amine is sourced from PubChem (CID 81404409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).