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

C9H17N5S2 — CID 13102900

IUPAC1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)Nc1nc(CSCCN)cs1
InChIInChI=1S/C9H17N5S2/c1-11-8(12-2)14-9-13-7(6-16-9)5-15-4-3-10/h6H,3-5,10H2,1-2H3,(H2,11,12,13,14)
InChIKeyVHHYCXRKOXQITH-UHFFFAOYSA-N
MW259.40 g/mol
LogP0.95
Rot. Bonds5

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

1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2,3-dimethylguanidine (PubChem CID 13102900) has the molecular formula C9H17N5S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2,3-dimethylguanidine
PubChem CID13102900
Molecular FormulaC9H17N5S2
Molecular Weight259.40 g/mol
Exact Mass259.09
IUPAC Name1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)Nc1nc(CSCCN)cs1
InChIInChI=1S/C9H17N5S2/c1-11-8(12-2)14-9-13-7(6-16-9)5-15-4-3-10/h6H,3-5,10H2,1-2H3,(H2,11,12,13,14)
InChIKeyVHHYCXRKOXQITH-UHFFFAOYSA-N
XLogP0.95
TPSA75.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 50.95
H-Bond Donors ≤ 53
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

1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 14182086
1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3,3-pentafluoropropyl)guanidine
CID 21298717
1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-1,2-dimethylguanidine;dihydrochloride
CID 70480823
N-[4-(3-aminobutylsulfanylmethyl)-1,3-thiazol-2-yl]acetamide
CID 66233966
1-[2-[[2-[[N'-(2,2-difluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine
CID 21298867
2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
CID 21298797
3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid
CID 43414247
N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]acetamide
CID 47263059
N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-2-chloropropanamide
CID 16820645
2-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide
CID 43249455
1,2-dimethyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 75494045
(E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride
CID 173321756

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2,3-dimethylguanidine?
The IUPAC name of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2,3-dimethylguanidine (CID 13102900) is 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2,3-dimethylguanidine is C/N=C(\NC)Nc1nc(CSCCN)cs1.
What is the InChIKey of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2,3-dimethylguanidine?
The InChIKey is VHHYCXRKOXQITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5S2/c1-11-8(12-2)14-9-13-7(6-16-9)5-15-4-3-10/h6H,3-5,10H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2,3-dimethylguanidine?
1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2,3-dimethylguanidine has a molecular weight of 259.40 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 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]-2,3-dimethylguanidine is sourced from PubChem (CID 13102900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).