3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide

C16H22N8O3S3 — CID 110183404

IUPAC3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide
SMILESC/N=C(\NCCSCc1csc(N=C(N)N)n1)NS(=O)(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C16H22N8O3S3/c1-20-15(24-30(26,27)12-4-2-3-10(7-12)13(17)25)21-5-6-28-8-11-9-29-16(22-11)23-14(18)19/h2-4,7,9H,5-6,8H2,1H3,(H2,17,25)(H2,20,21,24)(H4,18,19,22,23)
InChIKeyMHHNNCCCFCBJMU-UHFFFAOYSA-N
MW470.61 g/mol
LogP-0.07
Rot. Bonds9

About 3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide

3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide (PubChem CID 110183404) has the molecular formula C16H22N8O3S3 and a molecular weight of 470.61 g/mol. Its IUPAC name is 3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide.

Molecular Properties

Compound Name3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide
PubChem CID110183404
Molecular FormulaC16H22N8O3S3
Molecular Weight470.61 g/mol
Exact Mass470.10
IUPAC Name3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide
SMILESC/N=C(\NCCSCc1csc(N=C(N)N)n1)NS(=O)(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C16H22N8O3S3/c1-20-15(24-30(26,27)12-4-2-3-10(7-12)13(17)25)21-5-6-28-8-11-9-29-16(22-11)23-14(18)19/h2-4,7,9H,5-6,8H2,1H3,(H2,17,25)(H2,20,21,24)(H4,18,19,22,23)
InChIKeyMHHNNCCCFCBJMU-UHFFFAOYSA-N
XLogP-0.07
TPSA190.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine
CID 110185181
1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine
CID 110183606
1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-[methyl(1,3-thiazol-2-yl)sulfamoyl]phenyl]sulfonylguanidine
CID 110183725
1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 54033232
methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate
CID 12790764
2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine
CID 70458329
N-amino-N-benzoyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
CID 20515955
2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylazanium
CID 4192536
1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine
CID 54457898
2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 11988382
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

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide?
The IUPAC name of 3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide (CID 110183404) is 3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide.
What is the SMILES notation for 3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide?
The canonical SMILES for 3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide is C/N=C(\NCCSCc1csc(N=C(N)N)n1)NS(=O)(=O)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide?
The InChIKey is MHHNNCCCFCBJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8O3S3/c1-20-15(24-30(26,27)12-4-2-3-10(7-12)13(17)25)21-5-6-28-8-11-9-29-16(22-11)23-14(18)19/h2-4,7,9H,5-6,8H2,1H3,(H2,17,25)(H2,20,21,24)(H4,18,19,22,23).
What are the key properties of 3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide?
3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide has a molecular weight of 470.61 g/mol, XLogP of -0.07, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide is sourced from PubChem (CID 110183404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).