5-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]thiophene-2-carboxamide

C14H16BrN3O2S — CID 11682184

IUPAC5-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]thiophene-2-carboxamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(Br)s2)CCCCC1
InChIInChI=1S/C14H16BrN3O2S/c15-11-5-4-10(21-11)12(19)18-14(6-2-1-3-7-14)13(20)17-9-8-16/h4-5H,1-3,6-7,9H2,(H,17,20)(H,18,19)
InChIKeyMYQWFADAHVCPFY-UHFFFAOYSA-N
MW370.27 g/mol
LogP2.58
Rot. Bonds4

About 5-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]thiophene-2-carboxamide

5-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]thiophene-2-carboxamide (PubChem CID 11682184) has the molecular formula C14H16BrN3O2S and a molecular weight of 370.27 g/mol. Its IUPAC name is 5-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]thiophene-2-carboxamide
PubChem CID11682184
Molecular FormulaC14H16BrN3O2S
Molecular Weight370.27 g/mol
Exact Mass369.01
IUPAC Name5-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]thiophene-2-carboxamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(Br)s2)CCCCC1
InChIInChI=1S/C14H16BrN3O2S/c15-11-5-4-10(21-11)12(19)18-14(6-2-1-3-7-14)13(20)17-9-8-16/h4-5H,1-3,6-7,9H2,(H,17,20)(H,18,19)
InChIKeyMYQWFADAHVCPFY-UHFFFAOYSA-N
XLogP2.58
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]thiophene-2-carboxamide (CID 11682184) is 5-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]thiophene-2-carboxamide is N#CCNC(=O)C1(NC(=O)c2ccc(Br)s2)CCCCC1.
What is the InChIKey of 5-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]thiophene-2-carboxamide?
The InChIKey is MYQWFADAHVCPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2S/c15-11-5-4-10(21-11)12(19)18-14(6-2-1-3-7-14)13(20)17-9-8-16/h4-5H,1-3,6-7,9H2,(H,17,20)(H,18,19).
What are the key properties of 5-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]thiophene-2-carboxamide?
5-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]thiophene-2-carboxamide has a molecular weight of 370.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 11682184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).