1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea

C16H21ClN2O2S — CID 111103958

IUPAC1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
SMILESO=C(NCC1(O)CCCC1)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C16H21ClN2O2S/c17-11-3-4-14-12(9-11)13(5-8-22-14)19-15(20)18-10-16(21)6-1-2-7-16/h3-4,9,13,21H,1-2,5-8,10H2,(H2,18,19,20)
InChIKeyOVQMWIMROHCEKX-UHFFFAOYSA-N
MW340.88 g/mol
LogP3.48
Rot. Bonds3

About 1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea

1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea (PubChem CID 111103958) has the molecular formula C16H21ClN2O2S and a molecular weight of 340.88 g/mol. Its IUPAC name is 1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea.

Molecular Properties

Compound Name1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
PubChem CID111103958
Molecular FormulaC16H21ClN2O2S
Molecular Weight340.88 g/mol
Exact Mass340.10
IUPAC Name1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
SMILESO=C(NCC1(O)CCCC1)NC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C16H21ClN2O2S/c17-11-3-4-14-12(9-11)13(5-8-22-14)19-15(20)18-10-16(21)6-1-2-7-16/h3-4,9,13,21H,1-2,5-8,10H2,(H2,18,19,20)
InChIKeyOVQMWIMROHCEKX-UHFFFAOYSA-N
XLogP3.48
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea with MolForge

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Related Compounds

1-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]cyclopentan-1-ol
CID 65105744
4-[[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]butanamide
CID 97079525
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]ethylurea
CID 83111726
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide
CID 18120449
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanamide
CID 43232911
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2,2,2-trifluoroacetamide
CID 62492313
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(methylamino)acetamide;hydrochloride
CID 119696427
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide
CID 43045487
6-chloro-N-[[1-(dimethylamino)cyclopentyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 83108033
1-(2,3-dihydro-1H-inden-1-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936507
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-4-carboxamide
CID 17479306
4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea?
The IUPAC name of 1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea (CID 111103958) is 1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea.
What is the SMILES notation for 1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea?
The canonical SMILES for 1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea is O=C(NCC1(O)CCCC1)NC1CCSc2ccc(Cl)cc21.
What is the InChIKey of 1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea?
The InChIKey is OVQMWIMROHCEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2S/c17-11-3-4-14-12(9-11)13(5-8-22-14)19-15(20)18-10-16(21)6-1-2-7-16/h3-4,9,13,21H,1-2,5-8,10H2,(H2,18,19,20).
What are the key properties of 1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea?
1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea has a molecular weight of 340.88 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea is sourced from PubChem (CID 111103958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).