3-(butan-2-ylamino)-4,4-dimethylthiane-3-carboxamide

C12H24N2OS — CID 79948828

IUPAC3-(butan-2-ylamino)-4,4-dimethylthiane-3-carboxamide
SMILESCCC(C)NC1(C(N)=O)CSCCC1(C)C
InChIInChI=1S/C12H24N2OS/c1-5-9(2)14-12(10(13)15)8-16-7-6-11(12,3)4/h9,14H,5-8H2,1-4H3,(H2,13,15)
InChIKeyZHRWQQSNRCKQMW-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.76
Rot. Bonds4

About 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carboxamide

3-(butan-2-ylamino)-4,4-dimethylthiane-3-carboxamide (PubChem CID 79948828) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carboxamide.

Molecular Properties

Compound Name3-(butan-2-ylamino)-4,4-dimethylthiane-3-carboxamide
PubChem CID79948828
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name3-(butan-2-ylamino)-4,4-dimethylthiane-3-carboxamide
SMILESCCC(C)NC1(C(N)=O)CSCCC1(C)C
InChIInChI=1S/C12H24N2OS/c1-5-9(2)14-12(10(13)15)8-16-7-6-11(12,3)4/h9,14H,5-8H2,1-4H3,(H2,13,15)
InChIKeyZHRWQQSNRCKQMW-UHFFFAOYSA-N
XLogP1.76
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carboxamide?
The IUPAC name of 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carboxamide (CID 79948828) is 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carboxamide.
What is the SMILES notation for 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carboxamide?
The canonical SMILES for 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carboxamide is CCC(C)NC1(C(N)=O)CSCCC1(C)C.
What is the InChIKey of 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carboxamide?
The InChIKey is ZHRWQQSNRCKQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-5-9(2)14-12(10(13)15)8-16-7-6-11(12,3)4/h9,14H,5-8H2,1-4H3,(H2,13,15).
What are the key properties of 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carboxamide?
3-(butan-2-ylamino)-4,4-dimethylthiane-3-carboxamide has a molecular weight of 244.40 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)-4,4-dimethylthiane-3-carboxamide is sourced from PubChem (CID 79948828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).