(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid

C10H11NO3S2 — CID 115169744

IUPAC(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid
SMILESO=C(S)Nc1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C10H11NO3S2/c12-10(15)11-8-3-4-9-7(6-8)2-1-5-16(9,13)14/h3-4,6H,1-2,5H2,(H2,11,12,15)
InChIKeyZVOYPXPTJOEJAG-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.87
Rot. Bonds1

About (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid

(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid (PubChem CID 115169744) has the molecular formula C10H11NO3S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid.

Molecular Properties

Compound Name(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid
PubChem CID115169744
Molecular FormulaC10H11NO3S2
Molecular Weight257.34 g/mol
Exact Mass257.02
IUPAC Name(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid
SMILESO=C(S)Nc1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C10H11NO3S2/c12-10(15)11-8-3-4-9-7(6-8)2-1-5-16(9,13)14/h3-4,6H,1-2,5H2,(H2,11,12,15)
InChIKeyZVOYPXPTJOEJAG-UHFFFAOYSA-N
XLogP1.87
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea
CID 115168931
N-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 110766779
N-cyclohexyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774290
N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774303
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110774306
N-(2-cyanophenyl)-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774350
1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-hydrazinyl-N-methylmethanamine
CID 116961806
N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 110766710
1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine
CID 116932064
N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine
CID 115195897
(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-methylcyanamide
CID 117043257
1,1-dioxo-2,3-dihydro-1-benzothiophene-5-thiol
CID 130413962

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid?
The IUPAC name of (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid (CID 115169744) is (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid.
What is the SMILES notation for (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid?
The canonical SMILES for (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid is O=C(S)Nc1ccc2c(c1)CCCS2(=O)=O.
What is the InChIKey of (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid?
The InChIKey is ZVOYPXPTJOEJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S2/c12-10(15)11-8-3-4-9-7(6-8)2-1-5-16(9,13)14/h3-4,6H,1-2,5H2,(H2,11,12,15).
What are the key properties of (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid?
(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid has a molecular weight of 257.34 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid is sourced from PubChem (CID 115169744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).