2-(4-carbamothioylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide

C14H18N2O3S2 — CID 63612862

IUPAC2-(4-carbamothioylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
SMILESNC(=S)c1ccc(CC(=O)NCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H18N2O3S2/c15-14(20)12-3-1-10(2-4-12)7-13(17)16-8-11-5-6-21(18,19)9-11/h1-4,11H,5-9H2,(H2,15,20)(H,16,17)
InChIKeyYSRKEIRSTAXXBT-UHFFFAOYSA-N
MW326.44 g/mol
LogP0.41
Rot. Bonds5

About 2-(4-carbamothioylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide

2-(4-carbamothioylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide (PubChem CID 63612862) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-(4-carbamothioylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-carbamothioylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
PubChem CID63612862
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name2-(4-carbamothioylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
SMILESNC(=S)c1ccc(CC(=O)NCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H18N2O3S2/c15-14(20)12-3-1-10(2-4-12)7-13(17)16-8-11-5-6-21(18,19)9-11/h1-4,11H,5-9H2,(H2,15,20)(H,16,17)
InChIKeyYSRKEIRSTAXXBT-UHFFFAOYSA-N
XLogP0.41
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 50.41
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

2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 63590687
2-(4-carbamothioylphenyl)-N-[(3-methylcyclopentyl)methyl]acetamide
CID 107413395
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970
2-(4-carbamothioylphenyl)-N-(2-cyclopentylethyl)acetamide
CID 63591386
3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
CID 82804845
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(4-sulfamoylphenyl)propanamide
CID 47023694
1-carbamothioyl-N-[(1,1-dioxothiolan-3-yl)methyl]cyclopropane-1-carboxamide
CID 80589592
1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62132159
3-[4-(dimethylamino)phenyl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 99932600
2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide
CID 83120379
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81038480

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
The IUPAC name of 2-(4-carbamothioylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide (CID 63612862) is 2-(4-carbamothioylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-carbamothioylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
The canonical SMILES for 2-(4-carbamothioylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide is NC(=S)c1ccc(CC(=O)NCC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-(4-carbamothioylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
The InChIKey is YSRKEIRSTAXXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c15-14(20)12-3-1-10(2-4-12)7-13(17)16-8-11-5-6-21(18,19)9-11/h1-4,11H,5-9H2,(H2,15,20)(H,16,17).
What are the key properties of 2-(4-carbamothioylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide?
2-(4-carbamothioylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide has a molecular weight of 326.44 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide is sourced from PubChem (CID 63612862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).