2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine

C9H17N3S2 — CID 10977318

IUPAC2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine
SMILESCN(C)Cc1nc(CSCCN)cs1
InChIInChI=1S/C9H17N3S2/c1-12(2)5-9-11-8(7-14-9)6-13-4-3-10/h7H,3-6,10H2,1-2H3
InChIKeyFDMDNIIUCZHKFE-UHFFFAOYSA-N
MW231.39 g/mol
LogP1.40
Rot. Bonds6

About 2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine

2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine (PubChem CID 10977318) has the molecular formula C9H17N3S2 and a molecular weight of 231.39 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine
PubChem CID10977318
Molecular FormulaC9H17N3S2
Molecular Weight231.39 g/mol
Exact Mass231.09
IUPAC Name2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine
SMILESCN(C)Cc1nc(CSCCN)cs1
InChIInChI=1S/C9H17N3S2/c1-12(2)5-9-11-8(7-14-9)6-13-4-3-10/h7H,3-6,10H2,1-2H3
InChIKeyFDMDNIIUCZHKFE-UHFFFAOYSA-N
XLogP1.40
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine (CID 10977318) is 2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine is CN(C)Cc1nc(CSCCN)cs1.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine?
The InChIKey is FDMDNIIUCZHKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S2/c1-12(2)5-9-11-8(7-14-9)6-13-4-3-10/h7H,3-6,10H2,1-2H3.
What are the key properties of 2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine?
2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine has a molecular weight of 231.39 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethanamine is sourced from PubChem (CID 10977318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).