2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide

C11H13ClF2N2OS — CID 107479829

IUPAC2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide
SMILESNC(=S)c1ccc(N(CCO)CC(F)F)cc1Cl
InChIInChI=1S/C11H13ClF2N2OS/c12-9-5-7(1-2-8(9)11(15)18)16(3-4-17)6-10(13)14/h1-2,5,10,17H,3-4,6H2,(H2,15,18)
InChIKeyQXHMBEDNYHAQST-UHFFFAOYSA-N
MW294.75 g/mol
LogP2.04
Rot. Bonds6

About 2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide

2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide (PubChem CID 107479829) has the molecular formula C11H13ClF2N2OS and a molecular weight of 294.75 g/mol. Its IUPAC name is 2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide
PubChem CID107479829
Molecular FormulaC11H13ClF2N2OS
Molecular Weight294.75 g/mol
Exact Mass294.04
IUPAC Name2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide
SMILESNC(=S)c1ccc(N(CCO)CC(F)F)cc1Cl
InChIInChI=1S/C11H13ClF2N2OS/c12-9-5-7(1-2-8(9)11(15)18)16(3-4-17)6-10(13)14/h1-2,5,10,17H,3-4,6H2,(H2,15,18)
InChIKeyQXHMBEDNYHAQST-UHFFFAOYSA-N
XLogP2.04
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 52.04
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-chloro-4-(dibutylamino)benzenecarbothioamide
CID 63518017
4-[bis(2-hydroxyethyl)amino]-2-chloro-N'-hydroxybenzenecarboximidamide
CID 76981473
2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62949131
4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide
CID 107277439
2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide
CID 62947113
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 107479827
2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide
CID 102993428
4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61234313
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 107480053
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 62948804
2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide
CID 62947297
methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 62956800

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide (CID 107479829) is 2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide is NC(=S)c1ccc(N(CCO)CC(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide?
The InChIKey is QXHMBEDNYHAQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2N2OS/c12-9-5-7(1-2-8(9)11(15)18)16(3-4-17)6-10(13)14/h1-2,5,10,17H,3-4,6H2,(H2,15,18).
What are the key properties of 2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide?
2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide has a molecular weight of 294.75 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107479829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).