N-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide

C12H15BrClNOS — CID 106133249

IUPACN-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide
SMILESO=C(NCC1CCCC(Br)C1)c1sccc1Cl
InChIInChI=1S/C12H15BrClNOS/c13-9-3-1-2-8(6-9)7-15-12(16)11-10(14)4-5-17-11/h4-5,8-9H,1-3,6-7H2,(H,15,16)
InChIKeySZHFCSOBKARGES-UHFFFAOYSA-N
MW336.68 g/mol
LogP4.09
Rot. Bonds3

About N-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide

N-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide (PubChem CID 106133249) has the molecular formula C12H15BrClNOS and a molecular weight of 336.68 g/mol. Its IUPAC name is N-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide
PubChem CID106133249
Molecular FormulaC12H15BrClNOS
Molecular Weight336.68 g/mol
Exact Mass334.97
IUPAC NameN-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide
SMILESO=C(NCC1CCCC(Br)C1)c1sccc1Cl
InChIInChI=1S/C12H15BrClNOS/c13-9-3-1-2-8(6-9)7-15-12(16)11-10(14)4-5-17-11/h4-5,8-9H,1-3,6-7H2,(H,15,16)
InChIKeySZHFCSOBKARGES-UHFFFAOYSA-N
XLogP4.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.68
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromocyclopentyl)methyl]-3-chlorothiophene-2-carboxamide
CID 114313867
N-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide
CID 114147750
N-[(3-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide
CID 106133233
N-[(3-bromocyclohexyl)methyl]-2-chlorofuran-3-carboxamide
CID 106132945
N-(cyclobutylmethyl)-3-methylthiophene-2-carboxamide
CID 94169217
N-[(3-bromocyclohexyl)methyl]-2-chloro-5-methylsulfanylbenzamide
CID 106132547
3-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]thiophene-2-carboxamide
CID 129486680
N-[(3-bromocyclohexyl)methyl]thiadiazole-4-carboxamide
CID 106133046
3-bromo-N-[(3-bromocyclohexyl)methyl]-5-chlorobenzamide
CID 106133086
3-chloro-N-[(3-chlorocyclohexyl)methyl]-4-methylthiophene-2-carboxamide
CID 106132295
3-(difluoromethylsulfanyl)-N-[(3-hydroxycyclohexyl)methyl]thiophene-2-carboxamide
CID 111459782
N-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide
CID 106132688

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide?
The IUPAC name of N-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide (CID 106133249) is N-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide is O=C(NCC1CCCC(Br)C1)c1sccc1Cl.
What is the InChIKey of N-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide?
The InChIKey is SZHFCSOBKARGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNOS/c13-9-3-1-2-8(6-9)7-15-12(16)11-10(14)4-5-17-11/h4-5,8-9H,1-3,6-7H2,(H,15,16).
What are the key properties of N-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide?
N-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide has a molecular weight of 336.68 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide is sourced from PubChem (CID 106133249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).