N-(4-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide

C12H14BrNOS — CID 107021050

IUPACN-(4-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
SMILESO=C(CC1(CS)CC1)Nc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNOS/c13-9-1-3-10(4-2-9)14-11(15)7-12(8-16)5-6-12/h1-4,16H,5-8H2,(H,14,15)
InChIKeyDXVNMHNLKHQYRV-UHFFFAOYSA-N
MW300.22 g/mol
LogP3.49
Rot. Bonds4

About N-(4-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide

N-(4-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide (PubChem CID 107021050) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
PubChem CID107021050
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC NameN-(4-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
SMILESO=C(CC1(CS)CC1)Nc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNOS/c13-9-1-3-10(4-2-9)14-11(15)7-12(8-16)5-6-12/h1-4,16H,5-8H2,(H,14,15)
InChIKeyDXVNMHNLKHQYRV-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]benzamide
CID 107020469
N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107034985
N-[4-(diethylamino)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107029422
2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 107020504
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107031027
N-pyrimidin-5-yl-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107590325
[2-(4-bromoanilino)-2-oxoethyl]azanium
CID 4745313
N-(4-bromophenyl)-3-methylbut-3-enamide
CID 68925920
N'-(4-bromophenyl)propanediamide
CID 15154636
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
N-(2-chloro-6-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107031797
N-(4-bromophenyl)-3-oxopropanamide
CID 175023149

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide (CID 107021050) is N-(4-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide is O=C(CC1(CS)CC1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The InChIKey is DXVNMHNLKHQYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c13-9-1-3-10(4-2-9)14-11(15)7-12(8-16)5-6-12/h1-4,16H,5-8H2,(H,14,15).
What are the key properties of N-(4-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
N-(4-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide has a molecular weight of 300.22 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide is sourced from PubChem (CID 107021050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).