2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide

C10H13ClFN3OS — CID 114233299

IUPAC2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C10H13ClFN3OS/c1-15(2)7(16)4-17-10-6(14)3-5(13)8(11)9(10)12/h3H,4,13-14H2,1-2H3
InChIKeySDNRYPHHXAGYDR-UHFFFAOYSA-N
MW277.75 g/mol
LogP1.82
Rot. Bonds3

About 2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide

2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide (PubChem CID 114233299) has the molecular formula C10H13ClFN3OS and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide
PubChem CID114233299
Molecular FormulaC10H13ClFN3OS
Molecular Weight277.75 g/mol
Exact Mass277.05
IUPAC Name2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C10H13ClFN3OS/c1-15(2)7(16)4-17-10-6(14)3-5(13)8(11)9(10)12/h3H,4,13-14H2,1-2H3
InChIKeySDNRYPHHXAGYDR-UHFFFAOYSA-N
XLogP1.82
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2,6-difluorophenyl)sulfanyl-N,N-dimethylacetamide
CID 61357517
4-chloro-5-fluoro-6-pentylsulfanylbenzene-1,3-diamine
CID 107747792
2-(4-amino-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide
CID 79150403
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 60626717
2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 114234233
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide
CID 103552811
4-chloro-5-fluoro-6-propan-2-ylsulfanylbenzene-1,3-diamine
CID 103553880
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide
CID 103552661
4-butan-2-ylsulfanyl-6-chloro-5-fluorobenzene-1,3-diamine
CID 103553859
3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 103553391
4-chloro-5-fluoro-6-(3-methylbutan-2-ylsulfanyl)benzene-1,3-diamine
CID 107747951
5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine
CID 103552641

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide?
The IUPAC name of 2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide (CID 114233299) is 2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide.
What is the SMILES notation for 2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide?
The canonical SMILES for 2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide is CN(C)C(=O)CSc1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide?
The InChIKey is SDNRYPHHXAGYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN3OS/c1-15(2)7(16)4-17-10-6(14)3-5(13)8(11)9(10)12/h3H,4,13-14H2,1-2H3.
What are the key properties of 2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide?
2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide has a molecular weight of 277.75 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide is sourced from PubChem (CID 114233299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).