1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3,4-dimethylphenyl)thiourea

C18H20N2S2 — CID 24671700

IUPAC1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC2CCSc3ccccc32)cc1C
InChIInChI=1S/C18H20N2S2/c1-12-7-8-14(11-13(12)2)19-18(21)20-16-9-10-22-17-6-4-3-5-15(16)17/h3-8,11,16H,9-10H2,1-2H3,(H2,19,20,21)
InChIKeyARPHMXMCCZACNG-UHFFFAOYSA-N
MW328.51 g/mol
LogP4.83
Rot. Bonds2

About 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3,4-dimethylphenyl)thiourea

1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3,4-dimethylphenyl)thiourea (PubChem CID 24671700) has the molecular formula C18H20N2S2 and a molecular weight of 328.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3,4-dimethylphenyl)thiourea
PubChem CID24671700
Molecular FormulaC18H20N2S2
Molecular Weight328.51 g/mol
Exact Mass328.11
IUPAC Name1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC2CCSc3ccccc32)cc1C
InChIInChI=1S/C18H20N2S2/c1-12-7-8-14(11-13(12)2)19-18(21)20-16-9-10-22-17-6-4-3-5-15(16)17/h3-8,11,16H,9-10H2,1-2H3,(H2,19,20,21)
InChIKeyARPHMXMCCZACNG-UHFFFAOYSA-N
XLogP4.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.51
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3,4-dimethylphenyl)thiourea (CID 24671700) is 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NC2CCSc3ccccc32)cc1C.
What is the InChIKey of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is ARPHMXMCCZACNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S2/c1-12-7-8-14(11-13(12)2)19-18(21)20-16-9-10-22-17-6-4-3-5-15(16)17/h3-8,11,16H,9-10H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3,4-dimethylphenyl)thiourea?
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 328.51 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 24671700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).