[3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol

C14H20BrNOS — CID 79947200

IUPAC[3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol
SMILESCC1(C)CSCC(CO)(Nc2cccc(Br)c2)C1
InChIInChI=1S/C14H20BrNOS/c1-13(2)7-14(8-17,10-18-9-13)16-12-5-3-4-11(15)6-12/h3-6,16-17H,7-10H2,1-2H3
InChIKeyMILMVRVFOQLKDL-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.76
Rot. Bonds3

About [3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol

[3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol (PubChem CID 79947200) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is [3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol.

Molecular Properties

Compound Name[3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol
PubChem CID79947200
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC Name[3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol
SMILESCC1(C)CSCC(CO)(Nc2cccc(Br)c2)C1
InChIInChI=1S/C14H20BrNOS/c1-13(2)7-14(8-17,10-18-9-13)16-12-5-3-4-11(15)6-12/h3-6,16-17H,7-10H2,1-2H3
InChIKeyMILMVRVFOQLKDL-UHFFFAOYSA-N
XLogP3.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3-bromoanilino)-3,5-dimethylcyclohexyl]methanol
CID 64735363
[1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexyl]methanol
CID 103961232
[6-bromo-2-(3-bromoanilino)-3,4-dihydro-1H-naphthalen-2-yl]methanol
CID 63632410
4-(aminomethyl)-N-(3-bromophenyl)thian-4-amine
CID 65378527
[4-(3-methylanilino)piperidin-4-yl]methanol;hydrochloride
CID 21193427
3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-5,5-dimethylthian-3-amine
CID 104776489
[4-(3-fluoroanilino)piperidin-4-yl]methanol
CID 61243193
1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
CID 60992999
[4-(4-bromoanilino)thian-4-yl]methanol
CID 61337584
[3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol
CID 82717334
[3-(4-bromoanilino)thiolan-3-yl]methanol
CID 61050640
3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine
CID 79958846

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol?
The IUPAC name of [3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol (CID 79947200) is [3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol.
What is the SMILES notation for [3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol?
The canonical SMILES for [3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol is CC1(C)CSCC(CO)(Nc2cccc(Br)c2)C1.
What is the InChIKey of [3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol?
The InChIKey is MILMVRVFOQLKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-13(2)7-14(8-17,10-18-9-13)16-12-5-3-4-11(15)6-12/h3-6,16-17H,7-10H2,1-2H3.
What are the key properties of [3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol?
[3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol has a molecular weight of 330.29 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol is sourced from PubChem (CID 79947200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).