1-oxo-N-(thian-2-ylmethyl)thian-4-amine

C11H21NOS2 — CID 80600452

IUPAC1-oxo-N-(thian-2-ylmethyl)thian-4-amine
SMILESO=S1CCC(NCC2CCCCS2)CC1
InChIInChI=1S/C11H21NOS2/c13-15-7-4-10(5-8-15)12-9-11-3-1-2-6-14-11/h10-12H,1-9H2
InChIKeyJAKDMQOKPYPPOM-UHFFFAOYSA-N
MW247.43 g/mol
LogP1.77
Rot. Bonds3

About 1-oxo-N-(thian-2-ylmethyl)thian-4-amine

1-oxo-N-(thian-2-ylmethyl)thian-4-amine (PubChem CID 80600452) has the molecular formula C11H21NOS2 and a molecular weight of 247.43 g/mol. Its IUPAC name is 1-oxo-N-(thian-2-ylmethyl)thian-4-amine.

Molecular Properties

Compound Name1-oxo-N-(thian-2-ylmethyl)thian-4-amine
PubChem CID80600452
Molecular FormulaC11H21NOS2
Molecular Weight247.43 g/mol
Exact Mass247.11
IUPAC Name1-oxo-N-(thian-2-ylmethyl)thian-4-amine
SMILESO=S1CCC(NCC2CCCCS2)CC1
InChIInChI=1S/C11H21NOS2/c13-15-7-4-10(5-8-15)12-9-11-3-1-2-6-14-11/h10-12H,1-9H2
InChIKeyJAKDMQOKPYPPOM-UHFFFAOYSA-N
XLogP1.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(thian-2-ylmethyl)cyclobutanamine
CID 80599941
1,1-dioxo-N-(thian-2-ylmethyl)thiolan-3-amine
CID 80599834
N-(thian-2-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 80599968
2-[[(1-oxothian-4-yl)amino]methyl]cyclohexan-1-ol
CID 64928655
4-tert-butyl-N-(thiolan-2-ylmethyl)cyclohexan-1-amine
CID 80584221
N-(thiolan-2-ylmethyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 80584129
N-methyl-1-(thian-2-yl)methanamine
CID 80593784
4-propan-2-yl-N-(thiolan-2-ylmethyl)cycloheptan-1-amine
CID 80585023
4,4-dimethyl-N-(thiolan-2-ylmethyl)cycloheptan-1-amine
CID 80583942
2-methyl-N-(thian-2-ylmethyl)thiolan-3-amine
CID 102672978
trans-(1R,2R)-2-(thian-2-ylmethylamino)cyclopentan-1-ol
CID 102733755
N-(thian-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 80600159

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-(thian-2-ylmethyl)thian-4-amine?
The IUPAC name of 1-oxo-N-(thian-2-ylmethyl)thian-4-amine (CID 80600452) is 1-oxo-N-(thian-2-ylmethyl)thian-4-amine.
What is the SMILES notation for 1-oxo-N-(thian-2-ylmethyl)thian-4-amine?
The canonical SMILES for 1-oxo-N-(thian-2-ylmethyl)thian-4-amine is O=S1CCC(NCC2CCCCS2)CC1.
What is the InChIKey of 1-oxo-N-(thian-2-ylmethyl)thian-4-amine?
The InChIKey is JAKDMQOKPYPPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS2/c13-15-7-4-10(5-8-15)12-9-11-3-1-2-6-14-11/h10-12H,1-9H2.
What are the key properties of 1-oxo-N-(thian-2-ylmethyl)thian-4-amine?
1-oxo-N-(thian-2-ylmethyl)thian-4-amine has a molecular weight of 247.43 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-(thian-2-ylmethyl)thian-4-amine is sourced from PubChem (CID 80600452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).