1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(3-methylphenoxy)phenyl]urea

C23H22N2O4S — CID 112834767

IUPAC1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(3-methylphenoxy)phenyl]urea
SMILESCc1cccc(Oc2ccc(NC(=O)NC3CCS(=O)(=O)c4ccccc43)cc2)c1
InChIInChI=1S/C23H22N2O4S/c1-16-5-4-6-19(15-16)29-18-11-9-17(10-12-18)24-23(26)25-21-13-14-30(27,28)22-8-3-2-7-20(21)22/h2-12,15,21H,13-14H2,1H3,(H2,24,25,26)
InChIKeySLOTWZHEXNRURI-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.83
Rot. Bonds4

About 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(3-methylphenoxy)phenyl]urea

1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(3-methylphenoxy)phenyl]urea (PubChem CID 112834767) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(3-methylphenoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(3-methylphenoxy)phenyl]urea
PubChem CID112834767
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(3-methylphenoxy)phenyl]urea
SMILESCc1cccc(Oc2ccc(NC(=O)NC3CCS(=O)(=O)c4ccccc43)cc2)c1
InChIInChI=1S/C23H22N2O4S/c1-16-5-4-6-19(15-16)29-18-11-9-17(10-12-18)24-23(26)25-21-13-14-30(27,28)22-8-3-2-7-20(21)22/h2-12,15,21H,13-14H2,1H3,(H2,24,25,26)
InChIKeySLOTWZHEXNRURI-UHFFFAOYSA-N
XLogP4.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(3-methylphenoxy)phenyl]urea with MolForge

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Related Compounds

1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 112834813
4-(cyclopropylcarbamoylamino)-N-[4-(3-methylphenoxy)phenyl]benzamide
CID 55678662
N-[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]acetamide
CID 51877530
4-methyl-N-[4-(3-methylphenoxy)phenyl]cyclohexane-1-carboxamide
CID 4139874
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-[4-(3-methylphenoxy)phenyl]benzamide
CID 41142434
N-[4-(3-methylphenoxy)phenyl]piperidine-4-carboxamide
CID 119266283
N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,2-dimethylpropanamide
CID 29289858
N-[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 95383304
1-cyclobutyl-3-(4-phenoxyphenyl)urea
CID 23959001
2-[4-[(5-methyl-2,3-dihydro-1H-inden-1-yl)carbamoylamino]phenoxy]benzamide
CID 167789116
N-[2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]carbamoylamino]ethyl]-2-methylpropanamide
CID 94162037
3-cyclopentyl-N-[4-(3-methylphenoxy)phenyl]propanamide
CID 2446291

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(3-methylphenoxy)phenyl]urea?
The IUPAC name of 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(3-methylphenoxy)phenyl]urea (CID 112834767) is 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(3-methylphenoxy)phenyl]urea.
What is the SMILES notation for 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(3-methylphenoxy)phenyl]urea?
The canonical SMILES for 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(3-methylphenoxy)phenyl]urea is Cc1cccc(Oc2ccc(NC(=O)NC3CCS(=O)(=O)c4ccccc43)cc2)c1.
What is the InChIKey of 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(3-methylphenoxy)phenyl]urea?
The InChIKey is SLOTWZHEXNRURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-16-5-4-6-19(15-16)29-18-11-9-17(10-12-18)24-23(26)25-21-13-14-30(27,28)22-8-3-2-7-20(21)22/h2-12,15,21H,13-14H2,1H3,(H2,24,25,26).
What are the key properties of 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(3-methylphenoxy)phenyl]urea?
1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(3-methylphenoxy)phenyl]urea has a molecular weight of 422.51 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(3-methylphenoxy)phenyl]urea is sourced from PubChem (CID 112834767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).