1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]urea

C18H23N3O2S — CID 94154078

IUPAC1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]urea
SMILESCN(C)[C@@H](CNC(=O)N[C@@H]1CCSc2ccccc21)c1ccco1
InChIInChI=1S/C18H23N3O2S/c1-21(2)15(16-7-5-10-23-16)12-19-18(22)20-14-9-11-24-17-8-4-3-6-13(14)17/h3-8,10,14-15H,9,11-12H2,1-2H3,(H2,19,20,22)/t14-,15+/m1/s1
InChIKeyANQHPJTWRSZBHB-CABCVRRESA-N
MW345.47 g/mol
LogP3.42
Rot. Bonds5

About 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]urea

1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]urea (PubChem CID 94154078) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]urea
PubChem CID94154078
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]urea
SMILESCN(C)[C@@H](CNC(=O)N[C@@H]1CCSc2ccccc21)c1ccco1
InChIInChI=1S/C18H23N3O2S/c1-21(2)15(16-7-5-10-23-16)12-19-18(22)20-14-9-11-24-17-8-4-3-6-13(14)17/h3-8,10,14-15H,9,11-12H2,1-2H3,(H2,19,20,22)/t14-,15+/m1/s1
InChIKeyANQHPJTWRSZBHB-CABCVRRESA-N
XLogP3.42
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 110923387
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-hydroxy-3-methylsulfonylpropyl)urea
CID 166255179
N'-cyclopentyl-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]oxamide
CID 41454031
N'-cyclopentyl-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]oxamide
CID 18589097
N-cyclohexyl-3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]carbamoylamino]propanamide
CID 60547761
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-phenylurea
CID 18588934
trans-(1R,2R)-1-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-oxocyclopentane-1,2-dicarboxamide
CID 124726367
2-cyclopropyl-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]propanamide
CID 110621193
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 42952555
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 94027112
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(oxan-2-yl)acetamide
CID 110621230
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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]urea?
The IUPAC name of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]urea (CID 94154078) is 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]urea.
What is the SMILES notation for 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]urea?
The canonical SMILES for 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]urea is CN(C)[C@@H](CNC(=O)N[C@@H]1CCSc2ccccc21)c1ccco1.
What is the InChIKey of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]urea?
The InChIKey is ANQHPJTWRSZBHB-CABCVRRESA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-21(2)15(16-7-5-10-23-16)12-19-18(22)20-14-9-11-24-17-8-4-3-6-13(14)17/h3-8,10,14-15H,9,11-12H2,1-2H3,(H2,19,20,22)/t14-,15+/m1/s1.
What are the key properties of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]urea?
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]urea has a molecular weight of 345.47 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]urea is sourced from PubChem (CID 94154078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).