1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea

C18H20N2O3S — CID 94180732

IUPAC1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)N[C@H]2CCSc3ccccc32)cc1O
InChIInChI=1S/C18H20N2O3S/c1-23-16-7-6-12(10-15(16)21)11-19-18(22)20-14-8-9-24-17-5-3-2-4-13(14)17/h2-7,10,14,21H,8-9,11H2,1H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyZNJXQVHARNWTMY-AWEZNQCLSA-N
MW344.44 g/mol
LogP3.44
Rot. Bonds4

About 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea

1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea (PubChem CID 94180732) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea
PubChem CID94180732
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)N[C@H]2CCSc3ccccc32)cc1O
InChIInChI=1S/C18H20N2O3S/c1-23-16-7-6-12(10-15(16)21)11-19-18(22)20-14-8-9-24-17-5-3-2-4-13(14)17/h2-7,10,14,21H,8-9,11H2,1H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyZNJXQVHARNWTMY-AWEZNQCLSA-N
XLogP3.44
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 42952530
1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 126841053
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 42952552
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-(2-methoxyphenyl)ethyl]urea
CID 42952555
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7678552
2-(5-chloro-2-methoxyphenyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 24547806
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 51935223
N-(3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 18276892
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-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 40985124
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 51935191

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea (CID 94180732) is 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)N[C@H]2CCSc3ccccc32)cc1O.
What is the InChIKey of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea?
The InChIKey is ZNJXQVHARNWTMY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-23-16-7-6-12(10-15(16)21)11-19-18(22)20-14-8-9-24-17-5-3-2-4-13(14)17/h2-7,10,14,21H,8-9,11H2,1H3,(H2,19,20,22)/t14-/m0/s1.
What are the key properties of 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea?
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea has a molecular weight of 344.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 94180732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).