1,3-bis(2-phenylsulfanylethyl)thiourea

C17H20N2S3 — CID 9284073

IUPAC1,3-bis(2-phenylsulfanylethyl)thiourea
SMILESS=C(NCCSc1ccccc1)NCCSc1ccccc1
InChIInChI=1S/C17H20N2S3/c20-17(18-11-13-21-15-7-3-1-4-8-15)19-12-14-22-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,18,19,20)
InChIKeyFTSDZKLRAOZKJD-UHFFFAOYSA-N
MW348.56 g/mol
LogP4.04
Rot. Bonds8

About 1,3-bis(2-phenylsulfanylethyl)thiourea

1,3-bis(2-phenylsulfanylethyl)thiourea (PubChem CID 9284073) has the molecular formula C17H20N2S3 and a molecular weight of 348.56 g/mol. Its IUPAC name is 1,3-bis(2-phenylsulfanylethyl)thiourea.

Molecular Properties

Compound Name1,3-bis(2-phenylsulfanylethyl)thiourea
PubChem CID9284073
Molecular FormulaC17H20N2S3
Molecular Weight348.56 g/mol
Exact Mass348.08
IUPAC Name1,3-bis(2-phenylsulfanylethyl)thiourea
SMILESS=C(NCCSc1ccccc1)NCCSc1ccccc1
InChIInChI=1S/C17H20N2S3/c20-17(18-11-13-21-15-7-3-1-4-8-15)19-12-14-22-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,18,19,20)
InChIKeyFTSDZKLRAOZKJD-UHFFFAOYSA-N
XLogP4.04
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylamino)propyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284072
1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 9093461
1-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284064
1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 9094657
1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea
CID 9053168
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea
CID 55397772
1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 43076917
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
CID 2287978
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)thiourea
CID 43076043
1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea
CID 100584397
1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea
CID 9095240
4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid
CID 54881086

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-phenylsulfanylethyl)thiourea?
The IUPAC name of 1,3-bis(2-phenylsulfanylethyl)thiourea (CID 9284073) is 1,3-bis(2-phenylsulfanylethyl)thiourea.
What is the SMILES notation for 1,3-bis(2-phenylsulfanylethyl)thiourea?
The canonical SMILES for 1,3-bis(2-phenylsulfanylethyl)thiourea is S=C(NCCSc1ccccc1)NCCSc1ccccc1.
What is the InChIKey of 1,3-bis(2-phenylsulfanylethyl)thiourea?
The InChIKey is FTSDZKLRAOZKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S3/c20-17(18-11-13-21-15-7-3-1-4-8-15)19-12-14-22-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,18,19,20).
What are the key properties of 1,3-bis(2-phenylsulfanylethyl)thiourea?
1,3-bis(2-phenylsulfanylethyl)thiourea has a molecular weight of 348.56 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-phenylsulfanylethyl)thiourea is sourced from PubChem (CID 9284073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).