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

C17H18N2S2 — CID 24684580

IUPAC1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)thiourea
SMILESS=C(NCc1ccccc1)NC1CCSc2ccccc21
InChIInChI=1S/C17H18N2S2/c20-17(18-12-13-6-2-1-3-7-13)19-15-10-11-21-16-9-5-4-8-14(15)16/h1-9,15H,10-12H2,(H2,18,19,20)
InChIKeyXZJBTVHABBDODG-UHFFFAOYSA-N
MW314.48 g/mol
LogP3.89
Rot. Bonds3

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

1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)thiourea (PubChem CID 24684580) has the molecular formula C17H18N2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)thiourea
PubChem CID24684580
Molecular FormulaC17H18N2S2
Molecular Weight314.48 g/mol
Exact Mass314.09
IUPAC Name1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)thiourea
SMILESS=C(NCc1ccccc1)NC1CCSc2ccccc21
InChIInChI=1S/C17H18N2S2/c20-17(18-12-13-6-2-1-3-7-13)19-15-10-11-21-16-9-5-4-8-14(15)16/h1-9,15H,10-12H2,(H2,18,19,20)
InChIKeyXZJBTVHABBDODG-UHFFFAOYSA-N
XLogP3.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 53.89
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-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)thiourea?
The IUPAC name of 1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)thiourea (CID 24684580) is 1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)thiourea.
What is the SMILES notation for 1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)thiourea?
The canonical SMILES for 1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)thiourea is S=C(NCc1ccccc1)NC1CCSc2ccccc21.
What is the InChIKey of 1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)thiourea?
The InChIKey is XZJBTVHABBDODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S2/c20-17(18-12-13-6-2-1-3-7-13)19-15-10-11-21-16-9-5-4-8-14(15)16/h1-9,15H,10-12H2,(H2,18,19,20).
What are the key properties of 1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)thiourea?
1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)thiourea has a molecular weight of 314.48 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,4-dihydro-2H-thiochromen-4-yl)thiourea is sourced from PubChem (CID 24684580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).