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

C18H22N4OS — CID 94156468

IUPAC1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
SMILESCN(C)c1ncccc1CNC(=O)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C18H22N4OS/c1-22(2)17-13(6-5-10-19-17)12-20-18(23)21-15-9-11-24-16-8-4-3-7-14(15)16/h3-8,10,15H,9,11-12H2,1-2H3,(H2,20,21,23)/t15-/m1/s1
InChIKeyKBZCLNIXKJPAJU-OAHLLOKOSA-N
MW342.47 g/mol
LogP3.18
Rot. Bonds4

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

1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea (PubChem CID 94156468) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
PubChem CID94156468
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
SMILESCN(C)c1ncccc1CNC(=O)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C18H22N4OS/c1-22(2)17-13(6-5-10-19-17)12-20-18(23)21-15-9-11-24-16-8-4-3-7-14(15)16/h3-8,10,15H,9,11-12H2,1-2H3,(H2,20,21,23)/t15-/m1/s1
InChIKeyKBZCLNIXKJPAJU-OAHLLOKOSA-N
XLogP3.18
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea with MolForge

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Related Compounds

1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2-ethoxy-3-pyridinyl)methyl]urea
CID 95131254
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(dimethylamino)pyridine-3-carboxamide
CID 39017514
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94058445
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea
CID 94054830
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea
CID 51116670
1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(2-methoxy-3-pyridinyl)methyl]urea
CID 51077202
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2,2,5,5-tetramethyloxolan-3-yl)urea
CID 75473008
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 42952555
1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 126841053
1-[1-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea
CID 126774567
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 42952530
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 42952552

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea (CID 94156468) is 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea is CN(C)c1ncccc1CNC(=O)N[C@@H]1CCSc2ccccc21.
What is the InChIKey of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea?
The InChIKey is KBZCLNIXKJPAJU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-22(2)17-13(6-5-10-19-17)12-20-18(23)21-15-9-11-24-16-8-4-3-7-14(15)16/h3-8,10,15H,9,11-12H2,1-2H3,(H2,20,21,23)/t15-/m1/s1.
What are the key properties of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea?
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]urea has a molecular weight of 342.47 g/mol, XLogP of 3.18, 4 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-[[2-(dimethylamino)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 94156468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).