cyclohexyl-[3-ethanimidoyl-5-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium

C20H32N3O2S+ — CID 143163393

IUPACcyclohexyl-[3-ethanimidoyl-5-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium
SMILES[H]/N=C(\C)c1cc(C(=O)NC2CCC(CO)CC2)sc1[NH2+]C1CCCCC1
InChIInChI=1S/C20H31N3O2S/c1-13(21)17-11-18(26-20(17)23-15-5-3-2-4-6-15)19(25)22-16-9-7-14(12-24)8-10-16/h11,14-16,21,23-24H,2-10,12H2,1H3,(H,22,25)/p+1/b21-13+
InChIKeyMMZHSJRIBUUYPG-FYJGNVAPSA-O
MW378.56 g/mol
LogP2.94
Rot. Bonds6

About cyclohexyl-[3-ethanimidoyl-5-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium

cyclohexyl-[3-ethanimidoyl-5-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium (PubChem CID 143163393) has the molecular formula C20H32N3O2S+ and a molecular weight of 378.56 g/mol. Its IUPAC name is cyclohexyl-[3-ethanimidoyl-5-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium.

Molecular Properties

Compound Namecyclohexyl-[3-ethanimidoyl-5-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium
PubChem CID143163393
Molecular FormulaC20H32N3O2S+
Molecular Weight378.56 g/mol
Exact Mass378.22
IUPAC Namecyclohexyl-[3-ethanimidoyl-5-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium
SMILES[H]/N=C(\C)c1cc(C(=O)NC2CCC(CO)CC2)sc1[NH2+]C1CCCCC1
InChIInChI=1S/C20H31N3O2S/c1-13(21)17-11-18(26-20(17)23-15-5-3-2-4-6-15)19(25)22-16-9-7-14(12-24)8-10-16/h11,14-16,21,23-24H,2-10,12H2,1H3,(H,22,25)/p+1/b21-13+
InChIKeyMMZHSJRIBUUYPG-FYJGNVAPSA-O
XLogP2.94
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide
CID 136394076
5-(Cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-[4-(methylamino)phenyl]ethanol
CID 143163408
5-(cyclohexylamino)-4-ethanimidoyl-N-(3-hydroxypropyl)thiophene-2-carboxamide
CID 143163423
Ethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate
CID 154548453
N-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide
CID 154548456
5-(cyclohexylamino)-4-ethanimidoyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 163893927
4-ethanimidoyl-N-[4-(2-hydroxyethyliminomethyl)cyclohexyl]-5-(oxan-3-ylamino)thiophene-2-carboxamide
CID 163915572
5-acetamido-N-[2-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide
CID 103860423
5-(cyclopropanecarbonylamino)-N-[2-(hydroxymethyl)cyclohexyl]-3-methylthiophene-2-carboxamide
CID 112337464
5-(cyclopropanecarbonylamino)-N-[4-(hydroxymethyl)cyclohexyl]-3-methylthiophene-2-carboxamide
CID 112339556
5-(cyclohexylamino)-4-ethanimidoyl-N-[4-(hydroxymethyl)cyclohexyl]thiophene-2-carboxamide
CID 143163394

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-ethanimidoyl-5-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium?
The IUPAC name of cyclohexyl-[3-ethanimidoyl-5-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium (CID 143163393) is cyclohexyl-[3-ethanimidoyl-5-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium.
What is the SMILES notation for cyclohexyl-[3-ethanimidoyl-5-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium?
The canonical SMILES for cyclohexyl-[3-ethanimidoyl-5-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium is [H]/N=C(\C)c1cc(C(=O)NC2CCC(CO)CC2)sc1[NH2+]C1CCCCC1.
What is the InChIKey of cyclohexyl-[3-ethanimidoyl-5-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium?
The InChIKey is MMZHSJRIBUUYPG-FYJGNVAPSA-O. The full InChI is InChI=1S/C20H31N3O2S/c1-13(21)17-11-18(26-20(17)23-15-5-3-2-4-6-15)19(25)22-16-9-7-14(12-24)8-10-16/h11,14-16,21,23-24H,2-10,12H2,1H3,(H,22,25)/p+1/b21-13+.
What are the key properties of cyclohexyl-[3-ethanimidoyl-5-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium?
cyclohexyl-[3-ethanimidoyl-5-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium has a molecular weight of 378.56 g/mol, XLogP of 2.94, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-ethanimidoyl-5-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]thiophen-2-yl]azanium is sourced from PubChem (CID 143163393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).