1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea

C17H20N2S2 — CID 140842952

IUPAC1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea
SMILESS=C(NCCc1ccccc1)NCCc1ccccc1S
InChIInChI=1S/C17H20N2S2/c20-16-9-5-4-8-15(16)11-13-19-17(21)18-12-10-14-6-2-1-3-7-14/h1-9,20H,10-13H2,(H2,18,19,21)
InChIKeyHGFDDBITLULXTE-UHFFFAOYSA-N
MW316.50 g/mol
LogP3.22
Rot. Bonds6

About 1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea

1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea (PubChem CID 140842952) has the molecular formula C17H20N2S2 and a molecular weight of 316.50 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea
PubChem CID140842952
Molecular FormulaC17H20N2S2
Molecular Weight316.50 g/mol
Exact Mass316.11
IUPAC Name1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea
SMILESS=C(NCCc1ccccc1)NCCc1ccccc1S
InChIInChI=1S/C17H20N2S2/c20-16-9-5-4-8-15(16)11-13-19-17(21)18-12-10-14-6-2-1-3-7-14/h1-9,20H,10-13H2,(H2,18,19,21)
InChIKeyHGFDDBITLULXTE-UHFFFAOYSA-N
XLogP3.22
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.50
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
CID 2171228
1-(2-benzylphenyl)-3-(2-phenylethyl)thiourea
CID 2349997
1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea
CID 4968462
N-(2-phenylethyl)ethanethioamide
CID 58678856
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
1-[2-(2-fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]thiourea
CID 59906680
sodium N-(2-phenylethyl)carbamodithioate
CID 23697126
N-(2-phenylethyl)benzenecarbothioamide
CID 708576
2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate
CID 154488014
1-[(2R)-2-(diethylamino)-2-phenylethyl]-3-(2-phenylethyl)thiourea
CID 8696752
1-(cyclohexylmethyl)-3-(2-phenylethyl)thiourea
CID 23821003

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea?
The IUPAC name of 1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea (CID 140842952) is 1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea is S=C(NCCc1ccccc1)NCCc1ccccc1S.
What is the InChIKey of 1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea?
The InChIKey is HGFDDBITLULXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S2/c20-16-9-5-4-8-15(16)11-13-19-17(21)18-12-10-14-6-2-1-3-7-14/h1-9,20H,10-13H2,(H2,18,19,21).
What are the key properties of 1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea?
1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea has a molecular weight of 316.50 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-[2-(2-sulfanylphenyl)ethyl]thiourea is sourced from PubChem (CID 140842952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).