1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylbutan-2-yl)cycloheptane-1-carboxamide

C14H27N3O2S — CID 104864374

IUPAC1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylbutan-2-yl)cycloheptane-1-carboxamide
SMILESCSCCC(C)NC(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C14H27N3O2S/c1-11(7-10-20-2)16-13(18)14(12(15)17-19)8-5-3-4-6-9-14/h11,19H,3-10H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyAABBRKNCECXPNU-UHFFFAOYSA-N
MW301.46 g/mol
LogP2.33
Rot. Bonds6

About 1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylbutan-2-yl)cycloheptane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylbutan-2-yl)cycloheptane-1-carboxamide (PubChem CID 104864374) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylbutan-2-yl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylbutan-2-yl)cycloheptane-1-carboxamide
PubChem CID104864374
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylbutan-2-yl)cycloheptane-1-carboxamide
SMILESCSCCC(C)NC(=O)C1(C(N)=NO)CCCCCC1
InChIInChI=1S/C14H27N3O2S/c1-11(7-10-20-2)16-13(18)14(12(15)17-19)8-5-3-4-6-9-14/h11,19H,3-10H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyAABBRKNCECXPNU-UHFFFAOYSA-N
XLogP2.33
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide
CID 113495161
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)cyclohexane-1-carboxamide
CID 104876644
1-(N'-hydroxycarbamimidoyl)-N-(5-methylhexan-2-yl)cyclopropane-1-carboxamide
CID 80594716
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide
CID 104876636
N-(1-ethoxypropan-2-yl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76921488
N-[1-(dimethylamino)propan-2-yl]-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 82950387
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 106346880
N-hexan-3-yl-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76935982
1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 76920434
N-(1-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76920486
1-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)cyclohexane-1-carboxamide
CID 76994554
N-(1-cyclopentylethyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 77020487

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylbutan-2-yl)cycloheptane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylbutan-2-yl)cycloheptane-1-carboxamide (CID 104864374) is 1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylbutan-2-yl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylbutan-2-yl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylbutan-2-yl)cycloheptane-1-carboxamide is CSCCC(C)NC(=O)C1(C(N)=NO)CCCCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylbutan-2-yl)cycloheptane-1-carboxamide?
The InChIKey is AABBRKNCECXPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c1-11(7-10-20-2)16-13(18)14(12(15)17-19)8-5-3-4-6-9-14/h11,19H,3-10H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylbutan-2-yl)cycloheptane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylbutan-2-yl)cycloheptane-1-carboxamide has a molecular weight of 301.46 g/mol, XLogP of 2.33, 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-(4-methylsulfanylbutan-2-yl)cycloheptane-1-carboxamide is sourced from PubChem (CID 104864374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).