N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-5-iodothiophene-3-carboxamide

C13H18IN3O2S — CID 79684560

IUPACN-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-5-iodothiophene-3-carboxamide
SMILESCC1CCC(NC(=O)c2csc(I)c2)(C(N)=NO)CC1
InChIInChI=1S/C13H18IN3O2S/c1-8-2-4-13(5-3-8,12(15)17-19)16-11(18)9-6-10(14)20-7-9/h6-8,19H,2-5H2,1H3,(H2,15,17)(H,16,18)
InChIKeyDQSCJHDLZCBLDU-UHFFFAOYSA-N
MW407.28 g/mol
LogP2.78
Rot. Bonds3

About N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-5-iodothiophene-3-carboxamide

N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-5-iodothiophene-3-carboxamide (PubChem CID 79684560) has the molecular formula C13H18IN3O2S and a molecular weight of 407.28 g/mol. Its IUPAC name is N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-5-iodothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-5-iodothiophene-3-carboxamide
PubChem CID79684560
Molecular FormulaC13H18IN3O2S
Molecular Weight407.28 g/mol
Exact Mass407.02
IUPAC NameN-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-5-iodothiophene-3-carboxamide
SMILESCC1CCC(NC(=O)c2csc(I)c2)(C(N)=NO)CC1
InChIInChI=1S/C13H18IN3O2S/c1-8-2-4-13(5-3-8,12(15)17-19)16-11(18)9-6-10(14)20-7-9/h6-8,19H,2-5H2,1H3,(H2,15,17)(H,16,18)
InChIKeyDQSCJHDLZCBLDU-UHFFFAOYSA-N
XLogP2.78
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 52.78
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': 'iodine', '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 N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-5-iodothiophene-3-carboxamide?
The IUPAC name of N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-5-iodothiophene-3-carboxamide (CID 79684560) is N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-5-iodothiophene-3-carboxamide.
What is the SMILES notation for N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-5-iodothiophene-3-carboxamide?
The canonical SMILES for N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-5-iodothiophene-3-carboxamide is CC1CCC(NC(=O)c2csc(I)c2)(C(N)=NO)CC1.
What is the InChIKey of N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-5-iodothiophene-3-carboxamide?
The InChIKey is DQSCJHDLZCBLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O2S/c1-8-2-4-13(5-3-8,12(15)17-19)16-11(18)9-6-10(14)20-7-9/h6-8,19H,2-5H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-5-iodothiophene-3-carboxamide?
N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-5-iodothiophene-3-carboxamide has a molecular weight of 407.28 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-5-iodothiophene-3-carboxamide is sourced from PubChem (CID 79684560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).