1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide

C15H21N3O2S — CID 76919403

IUPAC1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide
SMILESCSc1ccc(NC(=O)C2(C(N)=NO)CCCCC2)cc1
InChIInChI=1S/C15H21N3O2S/c1-21-12-7-5-11(6-8-12)17-14(19)15(13(16)18-20)9-3-2-4-10-15/h5-8,20H,2-4,9-10H2,1H3,(H2,16,18)(H,17,19)
InChIKeyYLPQNLJPGKOSGO-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.04
Rot. Bonds4

About 1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide (PubChem CID 76919403) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide
PubChem CID76919403
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide
SMILESCSc1ccc(NC(=O)C2(C(N)=NO)CCCCC2)cc1
InChIInChI=1S/C15H21N3O2S/c1-21-12-7-5-11(6-8-12)17-14(19)15(13(16)18-20)9-3-2-4-10-15/h5-8,20H,2-4,9-10H2,1H3,(H2,16,18)(H,17,19)
InChIKeyYLPQNLJPGKOSGO-UHFFFAOYSA-N
XLogP3.04
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.04
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

N-(4-chlorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920148
1-(N'-hydroxycarbamimidoyl)-N-phenylcyclohexane-1-carboxamide
CID 76919909
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 80591266
1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide
CID 80590428
1-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylcycloheptane-1-carboxamide
CID 107589495
1-(N'-hydroxycarbamimidoyl)-N-pyrimidin-5-ylcyclohexane-1-carboxamide
CID 107589510
N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80590768
N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590693
N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide
CID 107615223
1-amino-N-(4-methylsulfanylphenyl)cyclopropane-1-carboxamide
CID 65465467
N-[4-(diethylamino)phenyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80598069
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(5-methyl-3-pyridinyl)cycloheptane-1-carboxamide
CID 107586257

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide (CID 76919403) is 1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide is CSc1ccc(NC(=O)C2(C(N)=NO)CCCCC2)cc1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide?
The InChIKey is YLPQNLJPGKOSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-21-12-7-5-11(6-8-12)17-14(19)15(13(16)18-20)9-3-2-4-10-15/h5-8,20H,2-4,9-10H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide has a molecular weight of 307.42 g/mol, XLogP of 3.04, 4 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-methylsulfanylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 76919403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).