1-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfinylpropyl)cycloheptane-1-carboxamide

C13H25N3O3S — CID 104866156

IUPAC1-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfinylpropyl)cycloheptane-1-carboxamide
SMILESCS(=O)CCCNC(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C13H25N3O3S/c1-20(19)10-6-9-15-12(17)13(11(14)16-18)7-4-2-3-5-8-13/h18H,2-10H2,1H3,(H2,14,16)(H,15,17)
InChIKeyJWFJPQOJEYTDAP-UHFFFAOYSA-N
MW303.43 g/mol
LogP0.96
Rot. Bonds6

About 1-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfinylpropyl)cycloheptane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfinylpropyl)cycloheptane-1-carboxamide (PubChem CID 104866156) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfinylpropyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfinylpropyl)cycloheptane-1-carboxamide
PubChem CID104866156
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfinylpropyl)cycloheptane-1-carboxamide
SMILESCS(=O)CCCNC(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C13H25N3O3S/c1-20(19)10-6-9-15-12(17)13(11(14)16-18)7-4-2-3-5-8-13/h18H,2-10H2,1H3,(H2,14,16)(H,15,17)
InChIKeyJWFJPQOJEYTDAP-UHFFFAOYSA-N
XLogP0.96
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920211
1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide
CID 76920116
N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76920298
N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76919736
N-[4-(dimethylamino)butyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76929669
N-(3-amino-3-oxopropyl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920303
1-(N'-hydroxycarbamimidoyl)-N-[3-[methyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide
CID 106041260
1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide
CID 76927089
1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 76920434
N-[2-(dimethylcarbamoylamino)ethyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 83112793
1-(aminomethyl)-N-(3-methylsulfinylpropyl)cyclopentane-1-carboxamide
CID 115739260
N-decyl-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 80593590

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfinylpropyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfinylpropyl)cycloheptane-1-carboxamide (CID 104866156) is 1-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfinylpropyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfinylpropyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfinylpropyl)cycloheptane-1-carboxamide is CS(=O)CCCNC(=O)C1(C(N)=NO)CCCCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfinylpropyl)cycloheptane-1-carboxamide?
The InChIKey is JWFJPQOJEYTDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-20(19)10-6-9-15-12(17)13(11(14)16-18)7-4-2-3-5-8-13/h18H,2-10H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfinylpropyl)cycloheptane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfinylpropyl)cycloheptane-1-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfinylpropyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 104866156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).