1-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-ethylthiourea

C17H20N2S2 — CID 8660488

IUPAC1-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc(Sc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C17H20N2S2/c1-4-18-17(20)19-14-6-9-15(10-7-14)21-16-8-5-12(2)13(3)11-16/h5-11H,4H2,1-3H3,(H2,18,19,20)
InChIKeyHUZHOBJSJKVNER-UHFFFAOYSA-N
MW316.50 g/mol
LogP4.76
Rot. Bonds4

About 1-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-ethylthiourea

1-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-ethylthiourea (PubChem CID 8660488) has the molecular formula C17H20N2S2 and a molecular weight of 316.50 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-ethylthiourea
PubChem CID8660488
Molecular FormulaC17H20N2S2
Molecular Weight316.50 g/mol
Exact Mass316.11
IUPAC Name1-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-ethylthiourea
SMILESCCNC(=S)Nc1ccc(Sc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C17H20N2S2/c1-4-18-17(20)19-14-6-9-15(10-7-14)21-16-8-5-12(2)13(3)11-16/h5-11H,4H2,1-3H3,(H2,18,19,20)
InChIKeyHUZHOBJSJKVNER-UHFFFAOYSA-N
XLogP4.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.50
LogP ≤ 54.76
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-methylsulfanylphenyl)-3-propylthiourea
CID 115573736
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-methoxyacetamide
CID 17488047
1-ethyl-3-(4-fluoro-3-methylphenyl)thiourea
CID 115610649
[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate
CID 7851395
1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea
CID 27276347
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
cis-(1R,2S)-N-[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 51873302
1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620147
1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfanylbenzene
CID 135192592
[4-(3,4-dimethylphenyl)sulfanylphenyl]methanamine
CID 43528941
[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
CID 8018940
1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride
CID 117067446

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-ethylthiourea?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-ethylthiourea (CID 8660488) is 1-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-ethylthiourea.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-ethylthiourea?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-ethylthiourea is CCNC(=S)Nc1ccc(Sc2ccc(C)c(C)c2)cc1.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-ethylthiourea?
The InChIKey is HUZHOBJSJKVNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S2/c1-4-18-17(20)19-14-6-9-15(10-7-14)21-16-8-5-12(2)13(3)11-16/h5-11H,4H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-ethylthiourea?
1-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-ethylthiourea has a molecular weight of 316.50 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-ethylthiourea is sourced from PubChem (CID 8660488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).