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

C7H10ClF2N3S2 — CID 70458314

IUPACN'-[[2-[chloro(difluoro)methyl]sulfanyl-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine
SMILESNCCNCc1cnc(SC(F)(F)Cl)s1
InChIInChI=1S/C7H10ClF2N3S2/c8-7(9,10)15-6-13-4-5(14-6)3-12-2-1-11/h4,12H,1-3,11H2
InChIKeyCUNNNKCKHLZHJQ-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.07
Rot. Bonds6

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

N'-[[2-[chloro(difluoro)methyl]sulfanyl-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine (PubChem CID 70458314) has the molecular formula C7H10ClF2N3S2 and a molecular weight of 273.76 g/mol. Its IUPAC name is N'-[[2-[chloro(difluoro)methyl]sulfanyl-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[2-[chloro(difluoro)methyl]sulfanyl-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine
PubChem CID70458314
Molecular FormulaC7H10ClF2N3S2
Molecular Weight273.76 g/mol
Exact Mass273.00
IUPAC NameN'-[[2-[chloro(difluoro)methyl]sulfanyl-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine
SMILESNCCNCc1cnc(SC(F)(F)Cl)s1
InChIInChI=1S/C7H10ClF2N3S2/c8-7(9,10)15-6-13-4-5(14-6)3-12-2-1-11/h4,12H,1-3,11H2
InChIKeyCUNNNKCKHLZHJQ-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-5-aminomethylthiazole
CID 10154129
1-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 19046697
[(2-Chloro-1,3-thiazol-5-yl)methyl](2-methylpropyl)amine hydrochloride
CID 154814392
N-[(1,3-thiazol-5-yl)methyl]cyclopropanamine hydrochloride
CID 156592108
1-[2-(Difluoromethyl)-1,3-thiazol-5-yl]methanamine hydrochloride
CID 165691597
1-[5-(Trifluoromethyl)-1,3-thiazol-2-yl]methanamine hydrochloride
CID 167734686
2-[[2-(Trifluoromethyl)-1,3-thiazol-5-yl]methylamino]ethanethiol
CID 21698294
2,2,2-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 60776622
(2-Fluoro-1,3-thiazol-5-yl)methanamine
CID 66973581
N'-[(2-fluoro-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine
CID 70457961
N'-[[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine
CID 70457990
N'-[(2-chloro-1,3-thiazol-5-yl)-(difluoromethylsulfanyl)methyl]ethane-1,2-diamine
CID 70458317

Frequently Asked Questions

What is the IUPAC name of N'-[[2-[chloro(difluoro)methyl]sulfanyl-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[2-[chloro(difluoro)methyl]sulfanyl-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine (CID 70458314) is N'-[[2-[chloro(difluoro)methyl]sulfanyl-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[2-[chloro(difluoro)methyl]sulfanyl-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[2-[chloro(difluoro)methyl]sulfanyl-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine is NCCNCc1cnc(SC(F)(F)Cl)s1.
What is the InChIKey of N'-[[2-[chloro(difluoro)methyl]sulfanyl-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine?
The InChIKey is CUNNNKCKHLZHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClF2N3S2/c8-7(9,10)15-6-13-4-5(14-6)3-12-2-1-11/h4,12H,1-3,11H2.
What are the key properties of N'-[[2-[chloro(difluoro)methyl]sulfanyl-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine?
N'-[[2-[chloro(difluoro)methyl]sulfanyl-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine has a molecular weight of 273.76 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[chloro(difluoro)methyl]sulfanyl-1,3-thiazol-5-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 70458314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).