1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea

C11H14N2O3S — CID 115168931

IUPAC1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea
SMILESCNC(=O)Nc1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C11H14N2O3S/c1-12-11(14)13-9-4-5-10-8(7-9)3-2-6-17(10,15)16/h4-5,7H,2-3,6H2,1H3,(H2,12,13,14)
InChIKeyBUIQFYWLBNSKJN-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.16
Rot. Bonds1

About 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea

1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea (PubChem CID 115168931) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea.

Molecular Properties

Compound Name1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea
PubChem CID115168931
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea
SMILESCNC(=O)Nc1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C11H14N2O3S/c1-12-11(14)13-9-4-5-10-8(7-9)3-2-6-17(10,15)16/h4-5,7H,2-3,6H2,1H3,(H2,12,13,14)
InChIKeyBUIQFYWLBNSKJN-UHFFFAOYSA-N
XLogP1.16
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea 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

(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid
CID 115169744
N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine
CID 115195897
1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-hydrazinyl-N-methylmethanamine
CID 116961806
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110774306
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(3-methylbutyl)acetamide
CID 110774321
N-cyclohexyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774290
N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 110766710
N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774303
(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide
CID 117043257
N-(2-cyanophenyl)-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774350
6-(1,1-difluoropropyl)-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 116841318
N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine
CID 115225944

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea?
The IUPAC name of 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea (CID 115168931) is 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea.
What is the SMILES notation for 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea?
The canonical SMILES for 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea is CNC(=O)Nc1ccc2c(c1)CCCS2(=O)=O.
What is the InChIKey of 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea?
The InChIKey is BUIQFYWLBNSKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-12-11(14)13-9-4-5-10-8(7-9)3-2-6-17(10,15)16/h4-5,7H,2-3,6H2,1H3,(H2,12,13,14).
What are the key properties of 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea?
1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea has a molecular weight of 254.31 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea is sourced from PubChem (CID 115168931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).