[N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride

C11H22Cl2N6OS2 — CID 70552639

IUPAC[N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride
SMILESCN(C)Cc1nc(CSCC/N=C(\N)NC(N)=O)cs1.Cl.Cl
InChIInChI=1S/C11H20N6OS2.2ClH/c1-17(2)5-9-15-8(7-20-9)6-19-4-3-14-10(12)16-11(13)18;;/h7H,3-6H2,1-2H3,(H5,12,13,14,16,18);2*1H
InChIKeyIOIZVPOZXDAEJB-UHFFFAOYSA-N
MW389.38 g/mol
LogP1.26
Rot. Bonds7

About [N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride

[N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride (PubChem CID 70552639) has the molecular formula C11H22Cl2N6OS2 and a molecular weight of 389.38 g/mol. Its IUPAC name is [N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride.

Molecular Properties

Compound Name[N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride
PubChem CID70552639
Molecular FormulaC11H22Cl2N6OS2
Molecular Weight389.38 g/mol
Exact Mass388.07
IUPAC Name[N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride
SMILESCN(C)Cc1nc(CSCC/N=C(\N)NC(N)=O)cs1.Cl.Cl
InChIInChI=1S/C11H20N6OS2.2ClH/c1-17(2)5-9-15-8(7-20-9)6-19-4-3-14-10(12)16-11(13)18;;/h7H,3-6H2,1-2H3,(H5,12,13,14,16,18);2*1H
InChIKeyIOIZVPOZXDAEJB-UHFFFAOYSA-N
XLogP1.26
TPSA109.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze [N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride with MolForge

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Related Compounds

[N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea
CID 70552640
N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57309109
1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol
CID 129318443
methyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate
CID 54572221
(E)-1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;sulfane
CID 173155448
1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70363301
1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N,N-dimethylmethanamine
CID 122628208
1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine
CID 70482832
4-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-one
CID 56981196
2-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-N,N-dimethylacetamide
CID 43249455
1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70363512
2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine
CID 70458329

Frequently Asked Questions

What is the IUPAC name of [N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride?
The IUPAC name of [N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride (CID 70552639) is [N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride.
What is the SMILES notation for [N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride?
The canonical SMILES for [N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride is CN(C)Cc1nc(CSCC/N=C(\N)NC(N)=O)cs1.Cl.Cl.
What is the InChIKey of [N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride?
The InChIKey is IOIZVPOZXDAEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6OS2.2ClH/c1-17(2)5-9-15-8(7-20-9)6-19-4-3-14-10(12)16-11(13)18;;/h7H,3-6H2,1-2H3,(H5,12,13,14,16,18);2*1H.
What are the key properties of [N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride?
[N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride has a molecular weight of 389.38 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride is sourced from PubChem (CID 70552639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).