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

C14H20N2O2S — CID 94027112

IUPAC1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea
SMILESCC[C@H](CO)NC(=O)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C14H20N2O2S/c1-2-10(9-17)15-14(18)16-12-7-8-19-13-6-4-3-5-11(12)13/h3-6,10,12,17H,2,7-9H2,1H3,(H2,15,16,18)/t10-,12+/m1/s1
InChIKeyBIEKIYQFPNMTIC-PWSUYJOCSA-N
MW280.39 g/mol
LogP2.29
Rot. Bonds4

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

1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea (PubChem CID 94027112) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea
PubChem CID94027112
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea
SMILESCC[C@H](CO)NC(=O)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C14H20N2O2S/c1-2-10(9-17)15-14(18)16-12-7-8-19-13-6-4-3-5-11(12)13/h3-6,10,12,17H,2,7-9H2,1H3,(H2,15,16,18)/t10-,12+/m1/s1
InChIKeyBIEKIYQFPNMTIC-PWSUYJOCSA-N
XLogP2.29
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 79024984
(2S)-2-(3,4-dihydro-2H-thiochromen-4-ylamino)propan-1-ol
CID 103788965
2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide
CID 79810400
1-[6-(diethylamino)-3-pyridinyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 71895001
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 107903329
N-(1-phenylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 79008955
N-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43740223
3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1-[(2S)-1-methoxypropan-2-yl]-1-methylurea
CID 97311689
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(propan-2-ylamino)propanamide
CID 60854166
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-hydroxy-3-methylsulfonylpropyl)urea
CID 166255179
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-fluorophenyl)acetamide
CID 8933642
1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(1-hydroxybutan-2-yl)urea
CID 110892499

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea?
The IUPAC name of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea (CID 94027112) is 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea is CC[C@H](CO)NC(=O)N[C@H]1CCSc2ccccc21.
What is the InChIKey of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea?
The InChIKey is BIEKIYQFPNMTIC-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-10(9-17)15-14(18)16-12-7-8-19-13-6-4-3-5-11(12)13/h3-6,10,12,17H,2,7-9H2,1H3,(H2,15,16,18)/t10-,12+/m1/s1.
What are the key properties of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea?
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea has a molecular weight of 280.39 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea is sourced from PubChem (CID 94027112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).