1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methyl-3-methylsulfonylguanidine

C11H16N8O2S3 — CID 18953912

IUPAC1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methyl-3-methylsulfonylguanidine
SMILESC/N=C(/NCc1nc(-c2csc(N=C(N)N)n2)cs1)NS(C)(=O)=O
InChIInChI=1S/C11H16N8O2S3/c1-14-10(19-24(2,20)21)15-3-8-16-6(4-22-8)7-5-23-11(17-7)18-9(12)13/h4-5H,3H2,1-2H3,(H2,14,15,19)(H4,12,13,17,18)
InChIKeyQGQQFKDOWBPFSF-UHFFFAOYSA-N
MW388.50 g/mol
LogP-0.20
Rot. Bonds5

About 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methyl-3-methylsulfonylguanidine

1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methyl-3-methylsulfonylguanidine (PubChem CID 18953912) has the molecular formula C11H16N8O2S3 and a molecular weight of 388.50 g/mol. Its IUPAC name is 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methyl-3-methylsulfonylguanidine.

Molecular Properties

Compound Name1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methyl-3-methylsulfonylguanidine
PubChem CID18953912
Molecular FormulaC11H16N8O2S3
Molecular Weight388.50 g/mol
Exact Mass388.06
IUPAC Name1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methyl-3-methylsulfonylguanidine
SMILESC/N=C(/NCc1nc(-c2csc(N=C(N)N)n2)cs1)NS(C)(=O)=O
InChIInChI=1S/C11H16N8O2S3/c1-14-10(19-24(2,20)21)15-3-8-16-6(4-22-8)7-5-23-11(17-7)18-9(12)13/h4-5H,3H2,1-2H3,(H2,14,15,19)(H4,12,13,17,18)
InChIKeyQGQQFKDOWBPFSF-UHFFFAOYSA-N
XLogP-0.20
TPSA160.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(Methylamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine
CID 13100988
2-Hexyl-1-[4-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]guanidine
CID 13606239
2-(Diaminomethyleneamino)-4-(2-ureidomethylthiazol-4-yl)thiazole
CID 18953791
2-(Diaminomethyleneamino)-4-[2-(3-methylureido)methylthiazol-4-yl]thiazole
CID 18953803
4-(2-Aminomethylthiazol-4-yl)-2-(diaminomethyleneamino)thiazole
CID 18953808
2-(Diaminomethyleneamino)-4-(2-ethanesulfonyliminomethylaminomethylthiazol-4-yl)thiazole
CID 18953819
2-(Diaminomethyleneamino)-4-[2-(2-cyano-3-methylguanidino)methylthiazol-4-yl]thiazole
CID 18953822
4-(2-Aminomethylthiazol-4-yl)-2-(diaminomethyleneamino)thiazole dihydrochloride
CID 18953834
2-[4-[2-(Diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethylurea
CID 18953889
4-[2-(2-Aminoethyl)thiazol-4-yl]-2-(diaminomethyleneamino)thiazole dihydrochloride
CID 18953926
2-[4-[2-(2-Aminoethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]guanidine
CID 18953927
1-[[4-[2-(Diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea
CID 18953937

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methyl-3-methylsulfonylguanidine?
The IUPAC name of 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methyl-3-methylsulfonylguanidine (CID 18953912) is 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methyl-3-methylsulfonylguanidine.
What is the SMILES notation for 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methyl-3-methylsulfonylguanidine?
The canonical SMILES for 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methyl-3-methylsulfonylguanidine is C/N=C(/NCc1nc(-c2csc(N=C(N)N)n2)cs1)NS(C)(=O)=O.
What is the InChIKey of 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methyl-3-methylsulfonylguanidine?
The InChIKey is QGQQFKDOWBPFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N8O2S3/c1-14-10(19-24(2,20)21)15-3-8-16-6(4-22-8)7-5-23-11(17-7)18-9(12)13/h4-5H,3H2,1-2H3,(H2,14,15,19)(H4,12,13,17,18).
What are the key properties of 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methyl-3-methylsulfonylguanidine?
1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methyl-3-methylsulfonylguanidine has a molecular weight of 388.50 g/mol, XLogP of -0.20, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methyl-3-methylsulfonylguanidine is sourced from PubChem (CID 18953912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).