3-chloro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-4-methylthiophene-2-carboxamide

C13H18ClN3O2S — CID 103404973

IUPAC3-chloro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)NC2(C(N)=NO)CCCCC2)c1Cl
InChIInChI=1S/C13H18ClN3O2S/c1-8-7-20-10(9(8)14)11(18)16-13(12(15)17-19)5-3-2-4-6-13/h7,19H,2-6H2,1H3,(H2,15,17)(H,16,18)
InChIKeyLPLOEZWTBRDGBZ-UHFFFAOYSA-N
MW315.83 g/mol
LogP2.89
Rot. Bonds3

About 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-4-methylthiophene-2-carboxamide

3-chloro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-4-methylthiophene-2-carboxamide (PubChem CID 103404973) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-4-methylthiophene-2-carboxamide
PubChem CID103404973
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name3-chloro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-4-methylthiophene-2-carboxamide
SMILESCc1csc(C(=O)NC2(C(N)=NO)CCCCC2)c1Cl
InChIInChI=1S/C13H18ClN3O2S/c1-8-7-20-10(9(8)14)11(18)16-13(12(15)17-19)5-3-2-4-6-13/h7,19H,2-6H2,1H3,(H2,15,17)(H,16,18)
InChIKeyLPLOEZWTBRDGBZ-UHFFFAOYSA-N
XLogP2.89
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 52.89
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 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-4-methylthiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-4-methylthiophene-2-carboxamide (CID 103404973) is 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-4-methylthiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-4-methylthiophene-2-carboxamide is Cc1csc(C(=O)NC2(C(N)=NO)CCCCC2)c1Cl.
What is the InChIKey of 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-4-methylthiophene-2-carboxamide?
The InChIKey is LPLOEZWTBRDGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-8-7-20-10(9(8)14)11(18)16-13(12(15)17-19)5-3-2-4-6-13/h7,19H,2-6H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-4-methylthiophene-2-carboxamide?
3-chloro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-4-methylthiophene-2-carboxamide has a molecular weight of 315.83 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 103404973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).