N-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide

C14H24BrNOS — CID 106134576

IUPACN-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide
SMILESO=C(CC1CCSCC1)NCC1CCC(Br)CC1
InChIInChI=1S/C14H24BrNOS/c15-13-3-1-12(2-4-13)10-16-14(17)9-11-5-7-18-8-6-11/h11-13H,1-10H2,(H,16,17)
InChIKeyJRYPCKNNSQYUTM-UHFFFAOYSA-N
MW334.32 g/mol
LogP3.59
Rot. Bonds4

About N-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide

N-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide (PubChem CID 106134576) has the molecular formula C14H24BrNOS and a molecular weight of 334.32 g/mol. Its IUPAC name is N-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide
PubChem CID106134576
Molecular FormulaC14H24BrNOS
Molecular Weight334.32 g/mol
Exact Mass333.08
IUPAC NameN-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide
SMILESO=C(CC1CCSCC1)NCC1CCC(Br)CC1
InChIInChI=1S/C14H24BrNOS/c15-13-3-1-12(2-4-13)10-16-14(17)9-11-5-7-18-8-6-11/h11-13H,1-10H2,(H,16,17)
InChIKeyJRYPCKNNSQYUTM-UHFFFAOYSA-N
XLogP3.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 53.59
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-[(3-bromocyclopentyl)methyl]-2-cyclopentylacetamide
CID 106128972
methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate
CID 80708805
N-[[2-(chloromethyl)cyclohexyl]methyl]-2-(thian-4-yl)acetamide
CID 83135748
N-(thian-4-ylmethyl)acetamide
CID 91415666
2-(4-aminocyclohexyl)-N-(cyclopentylmethyl)acetamide
CID 62782345
N-[(4-bromocyclohexyl)methyl]-4-methylpentanamide
CID 106134835
1-cyclopropyl-3-(thian-4-yl)propan-2-one
CID 83137106
2-[4-(aminomethyl)cyclohexyl]-N-(cyclopentylmethyl)acetamide
CID 63613215
N-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide
CID 106143717
N-(3-bromo-4-methoxybutyl)-2-(thian-4-yl)acetamide
CID 106245071
N-[(3-aminocyclopentyl)methyl]-2-cyclopropylacetamide
CID 83619287
2-cyclopropyl-N-[(3-hydroxycyclopentyl)methyl]acetamide
CID 103280419

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide?
The IUPAC name of N-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide (CID 106134576) is N-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide?
The canonical SMILES for N-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide is O=C(CC1CCSCC1)NCC1CCC(Br)CC1.
What is the InChIKey of N-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide?
The InChIKey is JRYPCKNNSQYUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrNOS/c15-13-3-1-12(2-4-13)10-16-14(17)9-11-5-7-18-8-6-11/h11-13H,1-10H2,(H,16,17).
What are the key properties of N-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide?
N-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide has a molecular weight of 334.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromocyclohexyl)methyl]-2-(thian-4-yl)acetamide is sourced from PubChem (CID 106134576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).