4-cyclopropyl-6-(methylamino)-1,4-thiazepan-5-one

C9H16N2OS — CID 22985041

IUPAC4-cyclopropyl-6-(methylamino)-1,4-thiazepan-5-one
SMILESCNC1CSCCN(C2CC2)C1=O
InChIInChI=1S/C9H16N2OS/c1-10-8-6-13-5-4-11(9(8)12)7-2-3-7/h7-8,10H,2-6H2,1H3
InChIKeyAATDPRUHKDLMST-UHFFFAOYSA-N
MW200.31 g/mol
LogP0.31
Rot. Bonds2

About 4-cyclopropyl-6-(methylamino)-1,4-thiazepan-5-one

4-cyclopropyl-6-(methylamino)-1,4-thiazepan-5-one (PubChem CID 22985041) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 4-cyclopropyl-6-(methylamino)-1,4-thiazepan-5-one.

Molecular Properties

Compound Name4-cyclopropyl-6-(methylamino)-1,4-thiazepan-5-one
PubChem CID22985041
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name4-cyclopropyl-6-(methylamino)-1,4-thiazepan-5-one
SMILESCNC1CSCCN(C2CC2)C1=O
InChIInChI=1S/C9H16N2OS/c1-10-8-6-13-5-4-11(9(8)12)7-2-3-7/h7-8,10H,2-6H2,1H3
InChIKeyAATDPRUHKDLMST-UHFFFAOYSA-N
XLogP0.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-methyl-3-methylsulfanyl-2-(propanoylamino)propanamide
CID 145980045
S-[2-[[(2R)-2-acetamido-3-acetylsulfanyl-propanoyl]amino]ethyl] ethanethioate
CID 516558
3-(Pyrrolidine-1-carbonyl)-1,4-thiazepan-5-one
CID 71797994
2-acetamido-N-ethyl-3-(methylsulfanyl)propanamide
CID 13048727
S-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate
CID 21156299
S-[2-[[2-[[(2R)-2-aminopropanoyl]amino]acetyl]amino]ethyl] ethanethioate
CID 44332781
5-Oxo-1,4-thiazepane-3-carboxamide
CID 19825776
2-acetamido-N,N-dimethyl-4-(methylsulfanyl)butanamide
CID 5245532
4-cyclopropyl-3-methyl-5-oxo-N-propan-2-ylthiomorpholine-3-carboxamide
CID 53383079
N-(3-methoxypropyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798007
N-methoxy-N-methyl-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798116
N-methyl-2-methylsulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 71941853

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-(methylamino)-1,4-thiazepan-5-one?
The IUPAC name of 4-cyclopropyl-6-(methylamino)-1,4-thiazepan-5-one (CID 22985041) is 4-cyclopropyl-6-(methylamino)-1,4-thiazepan-5-one.
What is the SMILES notation for 4-cyclopropyl-6-(methylamino)-1,4-thiazepan-5-one?
The canonical SMILES for 4-cyclopropyl-6-(methylamino)-1,4-thiazepan-5-one is CNC1CSCCN(C2CC2)C1=O.
What is the InChIKey of 4-cyclopropyl-6-(methylamino)-1,4-thiazepan-5-one?
The InChIKey is AATDPRUHKDLMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-10-8-6-13-5-4-11(9(8)12)7-2-3-7/h7-8,10H,2-6H2,1H3.
What are the key properties of 4-cyclopropyl-6-(methylamino)-1,4-thiazepan-5-one?
4-cyclopropyl-6-(methylamino)-1,4-thiazepan-5-one has a molecular weight of 200.31 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-(methylamino)-1,4-thiazepan-5-one is sourced from PubChem (CID 22985041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).