1-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylcyclohexane-1-carboxamide

C12H23N3O2S — CID 114234462

IUPAC1-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)CSC1CCCC(N)(C(N)=O)C1
InChIInChI=1S/C12H23N3O2S/c1-8(2)15-10(16)7-18-9-4-3-5-12(14,6-9)11(13)17/h8-9H,3-7,14H2,1-2H3,(H2,13,17)(H,15,16)
InChIKeyVEKNENBDMSPCAC-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.37
Rot. Bonds5

About 1-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylcyclohexane-1-carboxamide

1-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylcyclohexane-1-carboxamide (PubChem CID 114234462) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylcyclohexane-1-carboxamide
PubChem CID114234462
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name1-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)CSC1CCCC(N)(C(N)=O)C1
InChIInChI=1S/C12H23N3O2S/c1-8(2)15-10(16)7-18-9-4-3-5-12(14,6-9)11(13)17/h8-9H,3-7,14H2,1-2H3,(H2,13,17)(H,15,16)
InChIKeyVEKNENBDMSPCAC-UHFFFAOYSA-N
XLogP0.37
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylcyclohexane-1-carboxamide?
The IUPAC name of 1-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylcyclohexane-1-carboxamide (CID 114234462) is 1-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylcyclohexane-1-carboxamide?
The canonical SMILES for 1-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylcyclohexane-1-carboxamide is CC(C)NC(=O)CSC1CCCC(N)(C(N)=O)C1.
What is the InChIKey of 1-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylcyclohexane-1-carboxamide?
The InChIKey is VEKNENBDMSPCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-8(2)15-10(16)7-18-9-4-3-5-12(14,6-9)11(13)17/h8-9H,3-7,14H2,1-2H3,(H2,13,17)(H,15,16).
What are the key properties of 1-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylcyclohexane-1-carboxamide?
1-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylcyclohexane-1-carboxamide has a molecular weight of 273.40 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylcyclohexane-1-carboxamide is sourced from PubChem (CID 114234462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).