1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-1,2-dimethylguanidine;dihydrochloride

C9H19Cl2N5S2 — CID 70480823

IUPAC1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-1,2-dimethylguanidine;dihydrochloride
SMILESC/N=C(\N)N(C)c1nc(CSCCN)cs1.Cl.Cl
InChIInChI=1S/C9H17N5S2.2ClH/c1-12-8(11)14(2)9-13-7(6-16-9)5-15-4-3-10;;/h6H,3-5,10H2,1-2H3,(H2,11,12);2*1H
InChIKeyUYMBBTHWPBKRLQ-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.56
Rot. Bonds5

About 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-1,2-dimethylguanidine;dihydrochloride

1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-1,2-dimethylguanidine;dihydrochloride (PubChem CID 70480823) has the molecular formula C9H19Cl2N5S2 and a molecular weight of 332.33 g/mol. Its IUPAC name is 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-1,2-dimethylguanidine;dihydrochloride.

Molecular Properties

Compound Name1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-1,2-dimethylguanidine;dihydrochloride
PubChem CID70480823
Molecular FormulaC9H19Cl2N5S2
Molecular Weight332.33 g/mol
Exact Mass331.05
IUPAC Name1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-1,2-dimethylguanidine;dihydrochloride
SMILESC/N=C(\N)N(C)c1nc(CSCCN)cs1.Cl.Cl
InChIInChI=1S/C9H17N5S2.2ClH/c1-12-8(11)14(2)9-13-7(6-16-9)5-15-4-3-10;;/h6H,3-5,10H2,1-2H3,(H2,11,12);2*1H
InChIKeyUYMBBTHWPBKRLQ-UHFFFAOYSA-N
XLogP1.56
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide
CID 43249455
1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2,3-dimethylguanidine
CID 13102900
[N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride
CID 70552639
4-(2-aminoethyl)-N,N-dimethyl-1,3-thiazol-2-amine
CID 15017654
[N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea
CID 70552640
1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 14182086
2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine
CID 43249527
2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]ethanamine
CID 95472479
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111964940
methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate
CID 12790764
1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3,3-pentafluoropropyl)guanidine
CID 21298717
4-(3-aminopropylsulfanylmethyl)-1,3-thiazol-2-amine
CID 66219976

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-1,2-dimethylguanidine;dihydrochloride?
The IUPAC name of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-1,2-dimethylguanidine;dihydrochloride (CID 70480823) is 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-1,2-dimethylguanidine;dihydrochloride.
What is the SMILES notation for 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-1,2-dimethylguanidine;dihydrochloride?
The canonical SMILES for 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-1,2-dimethylguanidine;dihydrochloride is C/N=C(\N)N(C)c1nc(CSCCN)cs1.Cl.Cl.
What is the InChIKey of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-1,2-dimethylguanidine;dihydrochloride?
The InChIKey is UYMBBTHWPBKRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5S2.2ClH/c1-12-8(11)14(2)9-13-7(6-16-9)5-15-4-3-10;;/h6H,3-5,10H2,1-2H3,(H2,11,12);2*1H.
What are the key properties of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-1,2-dimethylguanidine;dihydrochloride?
1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-1,2-dimethylguanidine;dihydrochloride has a molecular weight of 332.33 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-1,2-dimethylguanidine;dihydrochloride is sourced from PubChem (CID 70480823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).