[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol

C14H23NS3 — CID 82434438

IUPAC[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol
SMILESCC(C)c1nc(CSC2CCCCC2)sc1CS
InChIInChI=1S/C14H23NS3/c1-10(2)14-12(8-16)18-13(15-14)9-17-11-6-4-3-5-7-11/h10-11,16H,3-9H2,1-2H3
InChIKeyYJAAWSMJJYOUIJ-UHFFFAOYSA-N
MW301.55 g/mol
LogP5.26
Rot. Bonds5

About [2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol

[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol (PubChem CID 82434438) has the molecular formula C14H23NS3 and a molecular weight of 301.55 g/mol. Its IUPAC name is [2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol
PubChem CID82434438
Molecular FormulaC14H23NS3
Molecular Weight301.55 g/mol
Exact Mass301.10
IUPAC Name[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol
SMILESCC(C)c1nc(CSC2CCCCC2)sc1CS
InChIInChI=1S/C14H23NS3/c1-10(2)14-12(8-16)18-13(15-14)9-17-11-6-4-3-5-7-11/h10-11,16H,3-9H2,1-2H3
InChIKeyYJAAWSMJJYOUIJ-UHFFFAOYSA-N
XLogP5.26
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol with MolForge

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Launch Full Analysis

Related Compounds

1-[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone
CID 82434440
1-[2-(cyclohexylsulfanylmethyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114368209
N-[[2-(cyclohexylsulfanylmethyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 65144559
N-[[2-(cyclohexylsulfanylmethyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 104841683
N-[[2-(cyclopentylsulfanylmethyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114368770
[2-(2-methylpropyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol
CID 82434602
1-[4-tert-butyl-2-(cyclohexylsulfanylmethyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114362326
1-[2-(cyclopentylsulfanylmethyl)-4-cyclopropyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114367056
N-[[2-(ethylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]cyclopentanamine
CID 82434388
N-[[2-(cyclopentylsulfanylmethyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 104841548
2-(cyclohexylsulfanylmethyl)-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 66299542
5-(bromomethyl)-2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole
CID 82434358

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol?
The IUPAC name of [2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol (CID 82434438) is [2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol.
What is the SMILES notation for [2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol?
The canonical SMILES for [2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol is CC(C)c1nc(CSC2CCCCC2)sc1CS.
What is the InChIKey of [2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol?
The InChIKey is YJAAWSMJJYOUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS3/c1-10(2)14-12(8-16)18-13(15-14)9-17-11-6-4-3-5-7-11/h10-11,16H,3-9H2,1-2H3.
What are the key properties of [2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol?
[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol has a molecular weight of 301.55 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol is sourced from PubChem (CID 82434438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).