[4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]methanethiol

C15H17NOS2 — CID 82437280

IUPAC[4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]methanethiol
SMILESCCOc1cccc(-c2nc(C3CC3)c(CS)s2)c1
InChIInChI=1S/C15H17NOS2/c1-2-17-12-5-3-4-11(8-12)15-16-14(10-6-7-10)13(9-18)19-15/h3-5,8,10,18H,2,6-7,9H2,1H3
InChIKeyVAIQDJYRXFAIPM-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.52
Rot. Bonds5

About [4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]methanethiol

[4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]methanethiol (PubChem CID 82437280) has the molecular formula C15H17NOS2 and a molecular weight of 291.44 g/mol. Its IUPAC name is [4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]methanethiol
PubChem CID82437280
Molecular FormulaC15H17NOS2
Molecular Weight291.44 g/mol
Exact Mass291.08
IUPAC Name[4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]methanethiol
SMILESCCOc1cccc(-c2nc(C3CC3)c(CS)s2)c1
InChIInChI=1S/C15H17NOS2/c1-2-17-12-5-3-4-11(8-12)15-16-14(10-6-7-10)13(9-18)19-15/h3-5,8,10,18H,2,6-7,9H2,1H3
InChIKeyVAIQDJYRXFAIPM-UHFFFAOYSA-N
XLogP4.52
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 98028668
1-[4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]ethanone
CID 82437284
N-[[4-cyclopropyl-2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82437255
2-[4-cyclopropyl-2-(3-methoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82437261
N-[[4-cyclopropyl-2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 82437258
2-[4-cyclopropyl-2-(3-methoxyphenyl)-1,3-thiazol-5-yl]propan-2-ol
CID 82437265
N-[[2-(3-chlorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 114367891
4-cyclopropyl-2-(3-ethoxyphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114739716
4-(bromomethyl)-2-(3-ethoxyphenyl)-1,3-thiazole
CID 82516061
N-[[2-(3-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 61281646
2-(4-cyclopropyl-2-phenyl-1,3-thiazol-5-yl)acetic acid
CID 82436026
2-cyclopropyl-6-(3-ethoxyphenyl)-1H-pyrimidine-4-thione
CID 106519885

Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]methanethiol?
The IUPAC name of [4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]methanethiol (CID 82437280) is [4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]methanethiol.
What is the SMILES notation for [4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]methanethiol?
The canonical SMILES for [4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]methanethiol is CCOc1cccc(-c2nc(C3CC3)c(CS)s2)c1.
What is the InChIKey of [4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]methanethiol?
The InChIKey is VAIQDJYRXFAIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS2/c1-2-17-12-5-3-4-11(8-12)15-16-14(10-6-7-10)13(9-18)19-15/h3-5,8,10,18H,2,6-7,9H2,1H3.
What are the key properties of [4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]methanethiol?
[4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]methanethiol has a molecular weight of 291.44 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-2-(3-ethoxyphenyl)-1,3-thiazol-5-yl]methanethiol is sourced from PubChem (CID 82437280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).