1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea

C19H20N2O2S — CID 126841053

IUPAC1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
SMILESCC(=O)c1cccc(CNC(=O)NC2CCSc3ccccc32)c1
InChIInChI=1S/C19H20N2O2S/c1-13(22)15-6-4-5-14(11-15)12-20-19(23)21-17-9-10-24-18-8-3-2-7-16(17)18/h2-8,11,17H,9-10,12H2,1H3,(H2,20,21,23)
InChIKeyHPTPTDSWPYSMCI-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.93
Rot. Bonds4

About 1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea

1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea (PubChem CID 126841053) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea.

Molecular Properties

Compound Name1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
PubChem CID126841053
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
SMILESCC(=O)c1cccc(CNC(=O)NC2CCSc3ccccc32)c1
InChIInChI=1S/C19H20N2O2S/c1-13(22)15-6-4-5-14(11-15)12-20-19(23)21-17-9-10-24-18-8-3-2-7-16(17)18/h2-8,11,17H,9-10,12H2,1H3,(H2,20,21,23)
InChIKeyHPTPTDSWPYSMCI-UHFFFAOYSA-N
XLogP3.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 42952530
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea
CID 94054830
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea
CID 94180732
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 42952552
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide
CID 9117814
1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 26873393
1-benzyl-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 26873392
1-(1-acetylpiperidin-4-yl)-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]urea
CID 94156488
4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide
CID 24616454
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
CID 94156468
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 71941343
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
CID 95131254

Frequently Asked Questions

What is the IUPAC name of 1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea?
The IUPAC name of 1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea (CID 126841053) is 1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea.
What is the SMILES notation for 1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea?
The canonical SMILES for 1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea is CC(=O)c1cccc(CNC(=O)NC2CCSc3ccccc32)c1.
What is the InChIKey of 1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea?
The InChIKey is HPTPTDSWPYSMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-13(22)15-6-4-5-14(11-15)12-20-19(23)21-17-9-10-24-18-8-3-2-7-16(17)18/h2-8,11,17H,9-10,12H2,1H3,(H2,20,21,23).
What are the key properties of 1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea?
1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea has a molecular weight of 340.45 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea is sourced from PubChem (CID 126841053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).