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

C14H27N3O2S — CID 104876644

IUPAC1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)cyclohexane-1-carboxamide
SMILESCSCCC(C)N(C)C(=O)C1(C(N)=NO)CCCCC1
InChIInChI=1S/C14H27N3O2S/c1-11(7-10-20-3)17(2)13(18)14(12(15)16-19)8-5-4-6-9-14/h11,19H,4-10H2,1-3H3,(H2,15,16)
InChIKeyWDYRZKBYOKTURL-UHFFFAOYSA-N
MW301.46 g/mol
LogP2.28
Rot. Bonds6

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

1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)cyclohexane-1-carboxamide (PubChem CID 104876644) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)cyclohexane-1-carboxamide
PubChem CID104876644
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)cyclohexane-1-carboxamide
SMILESCSCCC(C)N(C)C(=O)C1(C(N)=NO)CCCCC1
InChIInChI=1S/C14H27N3O2S/c1-11(7-10-20-3)17(2)13(18)14(12(15)16-19)8-5-4-6-9-14/h11,19H,4-10H2,1-3H3,(H2,15,16)
InChIKeyWDYRZKBYOKTURL-UHFFFAOYSA-N
XLogP2.28
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
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-methyl-N-(4-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide
CID 104876636
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)cycloheptane-1-carboxamide
CID 103955292
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-pentan-2-ylcyclopentane-1-carboxamide
CID 76920413
1-(N'-hydroxycarbamimidoyl)-N-(1-hydroxypropan-2-yl)-N-methylcyclopentane-1-carboxamide
CID 104553308
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide
CID 103955283
1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylbutan-2-yl)cycloheptane-1-carboxamide
CID 104864374
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-propan-2-ylcyclopentane-1-carboxamide
CID 76920249
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-propan-2-ylcyclobutane-1-carboxamide
CID 80591437
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-propan-2-ylcyclopropane-1-carboxamide
CID 80591516
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylbutyl)cyclohexane-1-carboxamide
CID 79470522
2-hydroxy-1-methyl-1-(4-methylsulfanylbutan-2-yl)guanidine
CID 104876660
1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 76921426

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)cyclohexane-1-carboxamide (CID 104876644) is 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)cyclohexane-1-carboxamide is CSCCC(C)N(C)C(=O)C1(C(N)=NO)CCCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)cyclohexane-1-carboxamide?
The InChIKey is WDYRZKBYOKTURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c1-11(7-10-20-3)17(2)13(18)14(12(15)16-19)8-5-4-6-9-14/h11,19H,4-10H2,1-3H3,(H2,15,16).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)cyclohexane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)cyclohexane-1-carboxamide has a molecular weight of 301.46 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 104876644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).