1-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide

C12H23N3O2S — CID 113495161

IUPAC1-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide
SMILESCCC(CSC)NC(=O)C1(C(N)=NO)CCCC1
InChIInChI=1S/C12H23N3O2S/c1-3-9(8-18-2)14-11(16)12(10(13)15-17)6-4-5-7-12/h9,17H,3-8H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyDRMXXAZHZPOROQ-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.55
Rot. Bonds6

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

1-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide (PubChem CID 113495161) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide
PubChem CID113495161
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide
SMILESCCC(CSC)NC(=O)C1(C(N)=NO)CCCC1
InChIInChI=1S/C12H23N3O2S/c1-3-9(8-18-2)14-11(16)12(10(13)15-17)6-4-5-7-12/h9,17H,3-8H2,1-2H3,(H2,13,15)(H,14,16)
InChIKeyDRMXXAZHZPOROQ-UHFFFAOYSA-N
XLogP1.55
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.55
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-(trifluoromethylsulfanyl)ethyl]cyclopentane-1-carboxamide
CID 106432159
2-(N'-hydroxycarbamimidoyl)-2-propyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide
CID 106432174
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-methylpentan-2-yl)cyclopentane-1-carboxamide
CID 55037681
N'-hydroxy-1-(1,4-thiazepane-4-carbonyl)cyclopentane-1-carboximidamide
CID 55037820
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylpentan-3-yl)cyclopentane-1-carboxamide
CID 55037867
N-cyclopentyl-1-[(E)-N'-hydroxycarbamimidoyl]cyclopentane-1-carboxamide
CID 55038141
N-(1,1-dioxothiolan-3-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopentane-1-carboxamide
CID 55038188
N-[4-(dimethylamino)butan-2-yl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopentane-1-carboxamide
CID 55134422
N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopentane-1-carboxamide
CID 61835731
N-(2,2-dimethylcyclopropyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopentane-1-carboxamide
CID 61889039
N-(1-cyclopropylpropan-2-yl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopentane-1-carboxamide
CID 63993991
1-(N'-hydroxycarbamimidoyl)-N-(4-methylpentan-2-yl)cyclopentane-1-carboxamide
CID 76207665

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide (CID 113495161) is 1-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide is CCC(CSC)NC(=O)C1(C(N)=NO)CCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide?
The InChIKey is DRMXXAZHZPOROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-3-9(8-18-2)14-11(16)12(10(13)15-17)6-4-5-7-12/h9,17H,3-8H2,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide has a molecular weight of 273.40 g/mol, XLogP of 1.55, 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-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 113495161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).