N-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(difluoromethylsulfanyl)thiophene-2-carboxamide

C16H14BrF2NOS2 — CID 86954340

IUPACN-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(difluoromethylsulfanyl)thiophene-2-carboxamide
SMILESO=C(NCC1(c2cccc(Br)c2)CC1)c1sccc1SC(F)F
InChIInChI=1S/C16H14BrF2NOS2/c17-11-3-1-2-10(8-11)16(5-6-16)9-20-14(21)13-12(4-7-22-13)23-15(18)19/h1-4,7-8,15H,5-6,9H2,(H,20,21)
InChIKeyBFJCEQXOJVZRRV-UHFFFAOYSA-N
MW418.33 g/mol
LogP5.29
Rot. Bonds6

About N-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(difluoromethylsulfanyl)thiophene-2-carboxamide

N-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(difluoromethylsulfanyl)thiophene-2-carboxamide (PubChem CID 86954340) has the molecular formula C16H14BrF2NOS2 and a molecular weight of 418.33 g/mol. Its IUPAC name is N-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(difluoromethylsulfanyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(difluoromethylsulfanyl)thiophene-2-carboxamide
PubChem CID86954340
Molecular FormulaC16H14BrF2NOS2
Molecular Weight418.33 g/mol
Exact Mass416.97
IUPAC NameN-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(difluoromethylsulfanyl)thiophene-2-carboxamide
SMILESO=C(NCC1(c2cccc(Br)c2)CC1)c1sccc1SC(F)F
InChIInChI=1S/C16H14BrF2NOS2/c17-11-3-1-2-10(8-11)16(5-6-16)9-20-14(21)13-12(4-7-22-13)23-15(18)19/h1-4,7-8,15H,5-6,9H2,(H,20,21)
InChIKeyBFJCEQXOJVZRRV-UHFFFAOYSA-N
XLogP5.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 55974210
3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-(1-hydroxypropan-2-yl)-1-methylurea
CID 75438328
4-(aminomethyl)-N-[[1-(3-bromophenyl)cyclopropyl]methyl]benzamide;hydrochloride
CID 119325125
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-methoxyurea
CID 56805862
2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-phenylacetamide
CID 119325130
3-bromo-N-[(1-thiophen-3-ylcyclopropyl)methyl]benzamide
CID 146079134
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-chloro-2-fluorobenzamide
CID 55865048
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-methylthiophene-2-carboxamide
CID 55865433
3-amino-N-[[1-(3-bromophenyl)cyclobutyl]methyl]benzamide
CID 119744824
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2,4-dichloro-5-fluorobenzamide
CID 60524831
(2S)-2-amino-N-[[1-(3-bromophenyl)cyclopropyl]methyl]-4-methylsulfanylbutanamide
CID 119325122
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(difluoromethylsulfanyl)thiophene-2-carboxamide?
The IUPAC name of N-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(difluoromethylsulfanyl)thiophene-2-carboxamide (CID 86954340) is N-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(difluoromethylsulfanyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(difluoromethylsulfanyl)thiophene-2-carboxamide?
The canonical SMILES for N-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(difluoromethylsulfanyl)thiophene-2-carboxamide is O=C(NCC1(c2cccc(Br)c2)CC1)c1sccc1SC(F)F.
What is the InChIKey of N-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(difluoromethylsulfanyl)thiophene-2-carboxamide?
The InChIKey is BFJCEQXOJVZRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NOS2/c17-11-3-1-2-10(8-11)16(5-6-16)9-20-14(21)13-12(4-7-22-13)23-15(18)19/h1-4,7-8,15H,5-6,9H2,(H,20,21).
What are the key properties of N-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(difluoromethylsulfanyl)thiophene-2-carboxamide?
N-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(difluoromethylsulfanyl)thiophene-2-carboxamide has a molecular weight of 418.33 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(difluoromethylsulfanyl)thiophene-2-carboxamide is sourced from PubChem (CID 86954340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).