2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide

C14H16N2S3 — CID 82434321

IUPAC2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide
SMILESCC(C)c1nc(CSc2ccccc2)sc1C(N)=S
InChIInChI=1S/C14H16N2S3/c1-9(2)12-13(14(15)17)19-11(16-12)8-18-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,15,17)
InChIKeyHPEIMLVJRVUSBD-UHFFFAOYSA-N
MW308.50 g/mol
LogP4.19
Rot. Bonds5

About 2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide

2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide (PubChem CID 82434321) has the molecular formula C14H16N2S3 and a molecular weight of 308.50 g/mol. Its IUPAC name is 2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide
PubChem CID82434321
Molecular FormulaC14H16N2S3
Molecular Weight308.50 g/mol
Exact Mass308.05
IUPAC Name2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide
SMILESCC(C)c1nc(CSc2ccccc2)sc1C(N)=S
InChIInChI=1S/C14H16N2S3/c1-9(2)12-13(14(15)17)19-11(16-12)8-18-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,15,17)
InChIKeyHPEIMLVJRVUSBD-UHFFFAOYSA-N
XLogP4.19
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide?
The IUPAC name of 2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide (CID 82434321) is 2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide is CC(C)c1nc(CSc2ccccc2)sc1C(N)=S.
What is the InChIKey of 2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide?
The InChIKey is HPEIMLVJRVUSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S3/c1-9(2)12-13(14(15)17)19-11(16-12)8-18-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,15,17).
What are the key properties of 2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide?
2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide has a molecular weight of 308.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82434321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).