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

C12H18N2S2 — CID 8787170

IUPAC3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
SMILESCCNC(=S)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C12H18N2S2/c1-4-13-12(15)14(2)9-10-5-7-11(16-3)8-6-10/h5-8H,4,9H2,1-3H3,(H,13,15)
InChIKeyLRIRMQUZAQXYFZ-UHFFFAOYSA-N
MW254.42 g/mol
LogP2.73
Rot. Bonds4

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

3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea (PubChem CID 8787170) has the molecular formula C12H18N2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
PubChem CID8787170
Molecular FormulaC12H18N2S2
Molecular Weight254.42 g/mol
Exact Mass254.09
IUPAC Name3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
SMILESCCNC(=S)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C12H18N2S2/c1-4-13-12(15)14(2)9-10-5-7-11(16-3)8-6-10/h5-8H,4,9H2,1-3H3,(H,13,15)
InChIKeyLRIRMQUZAQXYFZ-UHFFFAOYSA-N
XLogP2.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787224
3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787213
3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787196
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8682917
3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787206
1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea
CID 8682932
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea
CID 8676777
N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
CID 115193789
1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea
CID 47512467
3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea
CID 115192806
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid
CID 115141410
1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea
CID 115570972

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
The IUPAC name of 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea (CID 8787170) is 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
The canonical SMILES for 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea is CCNC(=S)N(C)Cc1ccc(SC)cc1.
What is the InChIKey of 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
The InChIKey is LRIRMQUZAQXYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S2/c1-4-13-12(15)14(2)9-10-5-7-11(16-3)8-6-10/h5-8H,4,9H2,1-3H3,(H,13,15).
What are the key properties of 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea has a molecular weight of 254.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea is sourced from PubChem (CID 8787170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).