N'-[(2-chloro-1,3-thiazol-5-yl)-(difluoromethylsulfanyl)methyl]ethane-1,2-diamine

C7H10ClF2N3S2 — CID 70458317

IUPACN'-[(2-chloro-1,3-thiazol-5-yl)-(difluoromethylsulfanyl)methyl]ethane-1,2-diamine
SMILESNCCNC(SC(F)F)c1cnc(Cl)s1
InChIInChI=1S/C7H10ClF2N3S2/c8-6-13-3-4(14-6)5(12-2-1-11)15-7(9)10/h3,5,7,12H,1-2,11H2
InChIKeyDLUYUKDEBLLXBW-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.30
Rot. Bonds6

About N'-[(2-chloro-1,3-thiazol-5-yl)-(difluoromethylsulfanyl)methyl]ethane-1,2-diamine

N'-[(2-chloro-1,3-thiazol-5-yl)-(difluoromethylsulfanyl)methyl]ethane-1,2-diamine (PubChem CID 70458317) has the molecular formula C7H10ClF2N3S2 and a molecular weight of 273.76 g/mol. Its IUPAC name is N'-[(2-chloro-1,3-thiazol-5-yl)-(difluoromethylsulfanyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2-chloro-1,3-thiazol-5-yl)-(difluoromethylsulfanyl)methyl]ethane-1,2-diamine
PubChem CID70458317
Molecular FormulaC7H10ClF2N3S2
Molecular Weight273.76 g/mol
Exact Mass273.00
IUPAC NameN'-[(2-chloro-1,3-thiazol-5-yl)-(difluoromethylsulfanyl)methyl]ethane-1,2-diamine
SMILESNCCNC(SC(F)F)c1cnc(Cl)s1
InChIInChI=1S/C7H10ClF2N3S2/c8-6-13-3-4(14-6)5(12-2-1-11)15-7(9)10/h3,5,7,12H,1-2,11H2
InChIKeyDLUYUKDEBLLXBW-UHFFFAOYSA-N
XLogP2.30
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2-chloro-1,3-thiazol-5-yl)-(difluoromethylsulfanyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(2-chloro-1,3-thiazol-5-yl)-(difluoromethylsulfanyl)methyl]ethane-1,2-diamine (CID 70458317) is N'-[(2-chloro-1,3-thiazol-5-yl)-(difluoromethylsulfanyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(2-chloro-1,3-thiazol-5-yl)-(difluoromethylsulfanyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(2-chloro-1,3-thiazol-5-yl)-(difluoromethylsulfanyl)methyl]ethane-1,2-diamine is NCCNC(SC(F)F)c1cnc(Cl)s1.
What is the InChIKey of N'-[(2-chloro-1,3-thiazol-5-yl)-(difluoromethylsulfanyl)methyl]ethane-1,2-diamine?
The InChIKey is DLUYUKDEBLLXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClF2N3S2/c8-6-13-3-4(14-6)5(12-2-1-11)15-7(9)10/h3,5,7,12H,1-2,11H2.
What are the key properties of N'-[(2-chloro-1,3-thiazol-5-yl)-(difluoromethylsulfanyl)methyl]ethane-1,2-diamine?
N'-[(2-chloro-1,3-thiazol-5-yl)-(difluoromethylsulfanyl)methyl]ethane-1,2-diamine has a molecular weight of 273.76 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-chloro-1,3-thiazol-5-yl)-(difluoromethylsulfanyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 70458317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).