2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide

C13H18FN3OS — CID 115368148

IUPAC2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C13H18FN3OS/c1-8(2)16-12(18)7-17(3)9-4-5-10(13(15)19)11(14)6-9/h4-6,8H,7H2,1-3H3,(H2,15,19)(H,16,18)
InChIKeySDTCLVZIUXKCOG-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.42
Rot. Bonds5

About 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide

2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide (PubChem CID 115368148) has the molecular formula C13H18FN3OS and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide
PubChem CID115368148
Molecular FormulaC13H18FN3OS
Molecular Weight283.37 g/mol
Exact Mass283.12
IUPAC Name2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)c1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C13H18FN3OS/c1-8(2)16-12(18)7-17(3)9-4-5-10(13(15)19)11(14)6-9/h4-6,8H,7H2,1-3H3,(H2,15,19)(H,16,18)
InChIKeySDTCLVZIUXKCOG-UHFFFAOYSA-N
XLogP1.42
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-ethylacetamide
CID 113295860
2-fluoro-4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 115368032
2-[(6-carbamothioyl-3-pyridinyl)-methylamino]-N-propan-2-ylacetamide
CID 113320870
2-(2-carbamothioyl-5-methoxy-N-methylanilino)-N-propan-2-ylacetamide
CID 81305666
2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide
CID 107108094
2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 113295825
2-fluoro-4-[methyl(2-methylsulfonylethyl)amino]benzenecarbothioamide
CID 113295942
2-[N,3-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-N-propan-2-ylacetamide
CID 62130131
4-[ethyl(2-methylpropyl)amino]-2-fluorobenzenecarbothioamide
CID 113295805
2-(2-carbamothioyl-N-ethyl-5-methylanilino)-N-propan-2-ylacetamide
CID 62302942
2-[4-(aminomethyl)-N-ethyl-3-fluoroanilino]-N-propan-2-ylacetamide
CID 115366775
2-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]-N-propan-2-ylacetamide
CID 63077398

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide?
The IUPAC name of 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide (CID 115368148) is 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide is CC(C)NC(=O)CN(C)c1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide?
The InChIKey is SDTCLVZIUXKCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3OS/c1-8(2)16-12(18)7-17(3)9-4-5-10(13(15)19)11(14)6-9/h4-6,8H,7H2,1-3H3,(H2,15,19)(H,16,18).
What are the key properties of 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide?
2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide has a molecular weight of 283.37 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-3-fluoro-N-methylanilino)-N-propan-2-ylacetamide is sourced from PubChem (CID 115368148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).