1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea

C11H16N2S2 — CID 47512467

IUPAC1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea
SMILESCCNC(=S)NCc1ccc(SC)cc1
InChIInChI=1S/C11H16N2S2/c1-3-12-11(14)13-8-9-4-6-10(15-2)7-5-9/h4-7H,3,8H2,1-2H3,(H2,12,13,14)
InChIKeyVTCFCOUJPIJDFM-UHFFFAOYSA-N
MW240.40 g/mol
LogP2.39
Rot. Bonds4

About 1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea

1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea (PubChem CID 47512467) has the molecular formula C11H16N2S2 and a molecular weight of 240.40 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea
PubChem CID47512467
Molecular FormulaC11H16N2S2
Molecular Weight240.40 g/mol
Exact Mass240.08
IUPAC Name1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea
SMILESCCNC(=S)NCc1ccc(SC)cc1
InChIInChI=1S/C11H16N2S2/c1-3-12-11(14)13-8-9-4-6-10(15-2)7-5-9/h4-7H,3,8H2,1-2H3,(H2,12,13,14)
InChIKeyVTCFCOUJPIJDFM-UHFFFAOYSA-N
XLogP2.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromophenyl)methyl]-3-ethylthiourea
CID 115617009
1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 3783893
1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 43911227
1-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanylphenyl)methyl]thiourea
CID 24741035
1-propyl-3-[(4-propylphenyl)methyl]thiourea
CID 154931628
3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787170
1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea
CID 86082414
N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide
CID 115166260
1-(4-methylsulfanylphenyl)-3-propylthiourea
CID 115573736
2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 115186573
(E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide
CID 110470228
4-amino-4-methyl-N-[(4-methylsulfanylphenyl)methyl]pentanamide
CID 115157586

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea?
The IUPAC name of 1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea (CID 47512467) is 1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea?
The canonical SMILES for 1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea is CCNC(=S)NCc1ccc(SC)cc1.
What is the InChIKey of 1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea?
The InChIKey is VTCFCOUJPIJDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S2/c1-3-12-11(14)13-8-9-4-6-10(15-2)7-5-9/h4-7H,3,8H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea?
1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea has a molecular weight of 240.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea is sourced from PubChem (CID 47512467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).