1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide

C14H21N3O2S — CID 76932956

IUPAC1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide
SMILESCc1ccc(CNC(=O)C2(C(N)=NO)CCCCC2)s1
InChIInChI=1S/C14H21N3O2S/c1-10-5-6-11(20-10)9-16-13(18)14(12(15)17-19)7-3-2-4-8-14/h5-6,19H,2-4,7-9H2,1H3,(H2,15,17)(H,16,18)
InChIKeyJJWQHLVYMFXUSR-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.37
Rot. Bonds4

About 1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 76932956) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide
PubChem CID76932956
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide
SMILESCc1ccc(CNC(=O)C2(C(N)=NO)CCCCC2)s1
InChIInChI=1S/C14H21N3O2S/c1-10-5-6-11(20-10)9-16-13(18)14(12(15)17-19)7-3-2-4-8-14/h5-6,19H,2-4,7-9H2,1H3,(H2,15,17)(H,16,18)
InChIKeyJJWQHLVYMFXUSR-UHFFFAOYSA-N
XLogP2.37
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide (CID 76932956) is 1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide is Cc1ccc(CNC(=O)C2(C(N)=NO)CCCCC2)s1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is JJWQHLVYMFXUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-10-5-6-11(20-10)9-16-13(18)14(12(15)17-19)7-3-2-4-8-14/h5-6,19H,2-4,7-9H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 295.41 g/mol, XLogP of 2.37, 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-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 76932956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).