N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide

C13H16N2O3S2 — CID 104519316

IUPACN-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide
SMILESNC(=S)c1ccc(NC(=O)C2CCCCS2(=O)=O)cc1
InChIInChI=1S/C13H16N2O3S2/c14-12(19)9-4-6-10(7-5-9)15-13(16)11-3-1-2-8-20(11,17)18/h4-7,11H,1-3,8H2,(H2,14,19)(H,15,16)
InChIKeyCTZNIQJEQFQLTJ-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.23
Rot. Bonds3

About N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide

N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104519316) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104519316
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC NameN-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide
SMILESNC(=S)c1ccc(NC(=O)C2CCCCS2(=O)=O)cc1
InChIInChI=1S/C13H16N2O3S2/c14-12(19)9-4-6-10(7-5-9)15-13(16)11-3-1-2-8-20(11,17)18/h4-7,11H,1-3,8H2,(H2,14,19)(H,15,16)
InChIKeyCTZNIQJEQFQLTJ-UHFFFAOYSA-N
XLogP1.23
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
CID 113421791
N-(4-bromophenyl)-1,1-dioxothiane-2-carboxamide
CID 113422098
N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide
CID 104517869
N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520082
N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520078
1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide
CID 104520567
N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide
CID 113418940
N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104517382
5-[(1,1-dioxothiane-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 113421829
3-bromo-4-[(1,1-dioxothiane-2-carbonyl)amino]benzoic acid
CID 104517641
N-(2-cyanophenyl)-1,1-dioxothiane-2-carboxamide
CID 104519233
N-(4-hydroxy-2-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520074

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide (CID 104519316) is N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide is NC(=S)c1ccc(NC(=O)C2CCCCS2(=O)=O)cc1.
What is the InChIKey of N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is CTZNIQJEQFQLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c14-12(19)9-4-6-10(7-5-9)15-13(16)11-3-1-2-8-20(11,17)18/h4-7,11H,1-3,8H2,(H2,14,19)(H,15,16).
What are the key properties of N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide?
N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 312.42 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioylphenyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104519316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).