1-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylpropyl)cyclopropane-1-carboxamide

C9H17N3O2S — CID 104861520

IUPAC1-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylpropyl)cyclopropane-1-carboxamide
SMILESCSC(C)CNC(=O)C1(C(N)=NO)CC1
InChIInChI=1S/C9H17N3O2S/c1-6(15-2)5-11-8(13)9(3-4-9)7(10)12-14/h6,14H,3-5H2,1-2H3,(H2,10,12)(H,11,13)
InChIKeyUOXHYKMQHDNHCK-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.38
Rot. Bonds5

About 1-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylpropyl)cyclopropane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylpropyl)cyclopropane-1-carboxamide (PubChem CID 104861520) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylpropyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylpropyl)cyclopropane-1-carboxamide
PubChem CID104861520
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylpropyl)cyclopropane-1-carboxamide
SMILESCSC(C)CNC(=O)C1(C(N)=NO)CC1
InChIInChI=1S/C9H17N3O2S/c1-6(15-2)5-11-8(13)9(3-4-9)7(10)12-14/h6,14H,3-5H2,1-2H3,(H2,10,12)(H,11,13)
InChIKeyUOXHYKMQHDNHCK-UHFFFAOYSA-N
XLogP0.38
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.38
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-(2-methylpropyl)cyclohexane-1-carboxamide
CID 76920434
N-(2,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 80593987
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-phenylpropyl)cyclopropane-1-carboxamide
CID 104592116
1-(N'-hydroxycarbamimidoyl)-N-(2-methoxypropyl)cycloheptane-1-carboxamide
CID 102699996
1-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)cyclobutane-1-carboxamide
CID 80590754
1-(N'-hydroxycarbamimidoyl)-N-(5-methylhexyl)cyclopropane-1-carboxamide
CID 115326796
N-(3-amino-2,2-dimethyl-3-oxopropyl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 114167667
1-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)cyclohexane-1-carboxamide
CID 76930746
N-decyl-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 80593590
1-(N'-hydroxycarbamimidoyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)cyclobutane-1-carboxamide
CID 80596756
1-(N'-hydroxycarbamimidoyl)-N-[[1-(2-methylpropyl)cyclopentyl]methyl]cyclobutane-1-carboxamide
CID 80599385
1-(N'-hydroxycarbamimidoyl)-N-(5-methylhexan-2-yl)cyclopropane-1-carboxamide
CID 80594716

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylpropyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylpropyl)cyclopropane-1-carboxamide (CID 104861520) is 1-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylpropyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylpropyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylpropyl)cyclopropane-1-carboxamide is CSC(C)CNC(=O)C1(C(N)=NO)CC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylpropyl)cyclopropane-1-carboxamide?
The InChIKey is UOXHYKMQHDNHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-6(15-2)5-11-8(13)9(3-4-9)7(10)12-14/h6,14H,3-5H2,1-2H3,(H2,10,12)(H,11,13).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylpropyl)cyclopropane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylpropyl)cyclopropane-1-carboxamide has a molecular weight of 231.32 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylpropyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 104861520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).