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

C17H18N2S2 — CID 24671701

IUPAC1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NC2CCSc3ccccc32)c1
InChIInChI=1S/C17H18N2S2/c1-12-5-4-6-13(11-12)18-17(20)19-15-9-10-21-16-8-3-2-7-14(15)16/h2-8,11,15H,9-10H2,1H3,(H2,18,19,20)
InChIKeyYTLJAXHEKBPJQN-UHFFFAOYSA-N
MW314.48 g/mol
LogP4.52
Rot. Bonds2

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

1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methylphenyl)thiourea (PubChem CID 24671701) has the molecular formula C17H18N2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methylphenyl)thiourea
PubChem CID24671701
Molecular FormulaC17H18N2S2
Molecular Weight314.48 g/mol
Exact Mass314.09
IUPAC Name1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NC2CCSc3ccccc32)c1
InChIInChI=1S/C17H18N2S2/c1-12-5-4-6-13(11-12)18-17(20)19-15-9-10-21-16-8-3-2-7-14(15)16/h2-8,11,15H,9-10H2,1H3,(H2,18,19,20)
InChIKeyYTLJAXHEKBPJQN-UHFFFAOYSA-N
XLogP4.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 54.52
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-methylphenyl)thiourea?
The IUPAC name of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methylphenyl)thiourea (CID 24671701) is 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NC2CCSc3ccccc32)c1.
What is the InChIKey of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methylphenyl)thiourea?
The InChIKey is YTLJAXHEKBPJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S2/c1-12-5-4-6-13(11-12)18-17(20)19-15-9-10-21-16-8-3-2-7-14(15)16/h2-8,11,15H,9-10H2,1H3,(H2,18,19,20).
What are the key properties of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methylphenyl)thiourea?
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methylphenyl)thiourea has a molecular weight of 314.48 g/mol, XLogP of 4.52, 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-methylphenyl)thiourea is sourced from PubChem (CID 24671701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).