1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea

C12H18N2S2 — CID 2287978

IUPAC1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
SMILESCCNC(=S)NCCSc1ccc(C)cc1
InChIInChI=1S/C12H18N2S2/c1-3-13-12(15)14-8-9-16-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H2,13,14,15)
InChIKeyQNUFRNZRAFBGFH-UHFFFAOYSA-N
MW254.42 g/mol
LogP2.57
Rot. Bonds5

About 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea

1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea (PubChem CID 2287978) has the molecular formula C12H18N2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
PubChem CID2287978
Molecular FormulaC12H18N2S2
Molecular Weight254.42 g/mol
Exact Mass254.09
IUPAC Name1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
SMILESCCNC(=S)NCCSc1ccc(C)cc1
InChIInChI=1S/C12H18N2S2/c1-3-13-12(15)14-8-9-16-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H2,13,14,15)
InChIKeyQNUFRNZRAFBGFH-UHFFFAOYSA-N
XLogP2.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
CID 17272333
1,3-bis(2-phenylsulfanylethyl)thiourea
CID 9284073
1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea
CID 100585048
1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea
CID 9095240
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine
CID 111343535
N-ethyl-3-(4-methylphenyl)sulfanylpropanamide
CID 962016
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343534
2,2,2-trifluoro-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 71411756
2-amino-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]pentanamide
CID 119691514
1-ethyl-1-(2-hydroxyethyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea
CID 110895113
1-[3-(dimethylamino)propyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284072
1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100689011

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The IUPAC name of 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea (CID 2287978) is 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The canonical SMILES for 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea is CCNC(=S)NCCSc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
The InChIKey is QNUFRNZRAFBGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S2/c1-3-13-12(15)14-8-9-16-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea?
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea has a molecular weight of 254.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea is sourced from PubChem (CID 2287978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).