1-cyclopropyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-(2-hydroxyethyl)urea

C15H19FN2O2S — CID 97013529

IUPAC1-cyclopropyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-(2-hydroxyethyl)urea
SMILESO=C(N[C@@H]1CCSc2ccc(F)cc21)N(CCO)C1CC1
InChIInChI=1S/C15H19FN2O2S/c16-10-1-4-14-12(9-10)13(5-8-21-14)17-15(20)18(6-7-19)11-2-3-11/h1,4,9,11,13,19H,2-3,5-8H2,(H,17,20)/t13-/m1/s1
InChIKeyLIESIXQFXXYMJH-CYBMUJFWSA-N
MW310.39 g/mol
LogP2.53
Rot. Bonds4

About 1-cyclopropyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-(2-hydroxyethyl)urea

1-cyclopropyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-(2-hydroxyethyl)urea (PubChem CID 97013529) has the molecular formula C15H19FN2O2S and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-(2-hydroxyethyl)urea
PubChem CID97013529
Molecular FormulaC15H19FN2O2S
Molecular Weight310.39 g/mol
Exact Mass310.12
IUPAC Name1-cyclopropyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-(2-hydroxyethyl)urea
SMILESO=C(N[C@@H]1CCSc2ccc(F)cc21)N(CCO)C1CC1
InChIInChI=1S/C15H19FN2O2S/c16-10-1-4-14-12(9-10)13(5-8-21-14)17-15(20)18(6-7-19)11-2-3-11/h1,4,9,11,13,19H,2-3,5-8H2,(H,17,20)/t13-/m1/s1
InChIKeyLIESIXQFXXYMJH-CYBMUJFWSA-N
XLogP2.53
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Urea, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N'-(2-hydroxyethyl)-
CID 3058253
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 42952705
1-(3,4-Dihydro-2h-thiochromen-4-yl)-3-(2-fluoroethyl)urea
CID 274897
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-fluorophenyl)ethyl]urea
CID 45873948
1-(7-Fluoro-2,3-dihydro-1-benzothiophen-3-yl)-3-(2-hydroxyethyl)-1-sulfanylurea
CID 87421292
1-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-methoxyethyl)thiourea
CID 8418831
1-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-methoxyethyl)thiourea
CID 8418832
1-benzyl-3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea
CID 17416383
4-(cyclohexylcarbamoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 17469912
3-(cyclohexylcarbamoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 24620863
1-(cyclopropylmethyl)-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea
CID 25650466
1-(cyclopropylmethyl)-3-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea
CID 25650467

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-cyclopropyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-(2-hydroxyethyl)urea (CID 97013529) is 1-cyclopropyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-cyclopropyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-cyclopropyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-(2-hydroxyethyl)urea is O=C(N[C@@H]1CCSc2ccc(F)cc21)N(CCO)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-(2-hydroxyethyl)urea?
The InChIKey is LIESIXQFXXYMJH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19FN2O2S/c16-10-1-4-14-12(9-10)13(5-8-21-14)17-15(20)18(6-7-19)11-2-3-11/h1,4,9,11,13,19H,2-3,5-8H2,(H,17,20)/t13-/m1/s1.
What are the key properties of 1-cyclopropyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-(2-hydroxyethyl)urea?
1-cyclopropyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-(2-hydroxyethyl)urea has a molecular weight of 310.39 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 97013529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).