1-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea

C17H18ClN3OS — CID 94028535

IUPAC1-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea
SMILESC[C@@H](NC(=O)N[C@H]1CCSc2ccc(Cl)cc21)c1cccnc1
InChIInChI=1S/C17H18ClN3OS/c1-11(12-3-2-7-19-10-12)20-17(22)21-15-6-8-23-16-5-4-13(18)9-14(15)16/h2-5,7,9-11,15H,6,8H2,1H3,(H2,20,21,22)/t11-,15+/m1/s1
InChIKeyBTXXTURTBNVIJF-ABAIWWIYSA-N
MW347.87 g/mol
LogP4.33
Rot. Bonds3

About 1-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea

1-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea (PubChem CID 94028535) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 1-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea.

Molecular Properties

Compound Name1-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea
PubChem CID94028535
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name1-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea
SMILESC[C@@H](NC(=O)N[C@H]1CCSc2ccc(Cl)cc21)c1cccnc1
InChIInChI=1S/C17H18ClN3OS/c1-11(12-3-2-7-19-10-12)20-17(22)21-15-6-8-23-16-5-4-13(18)9-14(15)16/h2-5,7,9-11,15H,6,8H2,1H3,(H2,20,21,22)/t11-,15+/m1/s1
InChIKeyBTXXTURTBNVIJF-ABAIWWIYSA-N
XLogP4.33
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea with MolForge

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Related Compounds

1-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 94028532
1-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1R)-1-pyridin-2-ylethyl]urea
CID 33429418
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-4-carboxamide
CID 17479306
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115575495
3-(1-pyridin-3-ylethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66030232
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(1-pyridin-4-ylethyl)urea
CID 86927453
2,5-dichloro-N-(1-pyridin-3-ylethyl)benzamide
CID 18168780
(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 37001648
4-(1-pyridin-3-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61196946
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115709094
N-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 43723358

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea?
The IUPAC name of 1-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea (CID 94028535) is 1-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea.
What is the SMILES notation for 1-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea?
The canonical SMILES for 1-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea is C[C@@H](NC(=O)N[C@H]1CCSc2ccc(Cl)cc21)c1cccnc1.
What is the InChIKey of 1-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea?
The InChIKey is BTXXTURTBNVIJF-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-11(12-3-2-7-19-10-12)20-17(22)21-15-6-8-23-16-5-4-13(18)9-14(15)16/h2-5,7,9-11,15H,6,8H2,1H3,(H2,20,21,22)/t11-,15+/m1/s1.
What are the key properties of 1-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea?
1-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea has a molecular weight of 347.87 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea is sourced from PubChem (CID 94028535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).