1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea

C16H17N3O2S — CID 51116670

IUPAC1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea
SMILESCOc1ncccc1NC(=O)NC1CCSc2ccccc21
InChIInChI=1S/C16H17N3O2S/c1-21-15-13(6-4-9-17-15)19-16(20)18-12-8-10-22-14-7-3-2-5-11(12)14/h2-7,9,12H,8,10H2,1H3,(H2,18,19,20)
InChIKeyZECPTDBVDVJIHE-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.45
Rot. Bonds3

About 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea

1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea (PubChem CID 51116670) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea
PubChem CID51116670
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea
SMILESCOc1ncccc1NC(=O)NC1CCSc2ccccc21
InChIInChI=1S/C16H17N3O2S/c1-21-15-13(6-4-9-17-15)19-16(20)18-12-8-10-22-14-7-3-2-5-11(12)14/h2-7,9,12H,8,10H2,1H3,(H2,18,19,20)
InChIKeyZECPTDBVDVJIHE-UHFFFAOYSA-N
XLogP3.45
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea?
The IUPAC name of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea (CID 51116670) is 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea.
What is the SMILES notation for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea?
The canonical SMILES for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea is COc1ncccc1NC(=O)NC1CCSc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea?
The InChIKey is ZECPTDBVDVJIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-21-15-13(6-4-9-17-15)19-16(20)18-12-8-10-22-14-7-3-2-5-11(12)14/h2-7,9,12H,8,10H2,1H3,(H2,18,19,20).
What are the key properties of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea?
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea has a molecular weight of 315.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 51116670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).