3-bromo-N-[4-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiophene-2-carboxamide

C14H20BrN3O2S — CID 77007083

IUPAC3-bromo-N-[4-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiophene-2-carboxamide
SMILESCCC1CCC(NC(=O)c2sccc2Br)(C(N)=NO)CC1
InChIInChI=1S/C14H20BrN3O2S/c1-2-9-3-6-14(7-4-9,13(16)18-20)17-12(19)11-10(15)5-8-21-11/h5,8-9,20H,2-4,6-7H2,1H3,(H2,16,18)(H,17,19)
InChIKeyAPVNLNYEHGXEGH-UHFFFAOYSA-N
MW374.30 g/mol
LogP3.33
Rot. Bonds4

About 3-bromo-N-[4-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiophene-2-carboxamide

3-bromo-N-[4-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiophene-2-carboxamide (PubChem CID 77007083) has the molecular formula C14H20BrN3O2S and a molecular weight of 374.30 g/mol. Its IUPAC name is 3-bromo-N-[4-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[4-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiophene-2-carboxamide
PubChem CID77007083
Molecular FormulaC14H20BrN3O2S
Molecular Weight374.30 g/mol
Exact Mass373.05
IUPAC Name3-bromo-N-[4-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiophene-2-carboxamide
SMILESCCC1CCC(NC(=O)c2sccc2Br)(C(N)=NO)CC1
InChIInChI=1S/C14H20BrN3O2S/c1-2-9-3-6-14(7-4-9,13(16)18-20)17-12(19)11-10(15)5-8-21-11/h5,8-9,20H,2-4,6-7H2,1H3,(H2,16,18)(H,17,19)
InChIKeyAPVNLNYEHGXEGH-UHFFFAOYSA-N
XLogP3.33
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 53.33
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

4-ethyl-1-[(3-methoxythiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 81118011
2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide
CID 61120816
3-bromo-N-[1-(bromomethyl)cyclopentyl]thiophene-2-carboxamide
CID 114311405
N-[4-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexyl]-2-propan-2-yloxyacetamide
CID 103940438
N-[4-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexyl]-2-methyloxolane-3-carboxamide
CID 79755948
N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-5-iodothiophene-3-carboxamide
CID 79684560
N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropyl]-4-methylbenzamide
CID 141311585
3-bromo-N-[1-(hydroxymethyl)cyclobutyl]thiophene-2-carboxamide
CID 115878426
N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide
CID 61121408
3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide
CID 106300923
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-3-methylthiophene-2-carboxamide
CID 65123688
2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)furan-3-carboxamide
CID 106852172

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[4-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiophene-2-carboxamide (CID 77007083) is 3-bromo-N-[4-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[4-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[4-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiophene-2-carboxamide is CCC1CCC(NC(=O)c2sccc2Br)(C(N)=NO)CC1.
What is the InChIKey of 3-bromo-N-[4-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiophene-2-carboxamide?
The InChIKey is APVNLNYEHGXEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2S/c1-2-9-3-6-14(7-4-9,13(16)18-20)17-12(19)11-10(15)5-8-21-11/h5,8-9,20H,2-4,6-7H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of 3-bromo-N-[4-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiophene-2-carboxamide?
3-bromo-N-[4-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiophene-2-carboxamide has a molecular weight of 374.30 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 77007083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).