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

C6H10ClN3S — CID 107124021

IUPACN'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine
SMILESNCCNCc1ncc(Cl)s1
InChIInChI=1S/C6H10ClN3S/c7-5-3-10-6(11-5)4-9-2-1-8/h3,9H,1-2,4,8H2
InChIKeyJCISPCWPOTVJPW-UHFFFAOYSA-N
MW191.69 g/mol
LogP0.84
Rot. Bonds4

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

N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine (PubChem CID 107124021) has the molecular formula C6H10ClN3S and a molecular weight of 191.69 g/mol. Its IUPAC name is N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine
PubChem CID107124021
Molecular FormulaC6H10ClN3S
Molecular Weight191.69 g/mol
Exact Mass191.03
IUPAC NameN'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine
SMILESNCCNCc1ncc(Cl)s1
InChIInChI=1S/C6H10ClN3S/c7-5-3-10-6(11-5)4-9-2-1-8/h3,9H,1-2,4,8H2
InChIKeyJCISPCWPOTVJPW-UHFFFAOYSA-N
XLogP0.84
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.69
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine (CID 107124021) is N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine is NCCNCc1ncc(Cl)s1.
What is the InChIKey of N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine?
The InChIKey is JCISPCWPOTVJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN3S/c7-5-3-10-6(11-5)4-9-2-1-8/h3,9H,1-2,4,8H2.
What are the key properties of N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine?
N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine has a molecular weight of 191.69 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chloro-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 107124021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).