N'-(benzenesulfonamido)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide

C14H19N7O2S3 — CID 12961487

IUPACN'-(benzenesulfonamido)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
SMILESNC(N)=Nc1nc(CSCC/C(N)=N/NS(=O)(=O)c2ccccc2)cs1
InChIInChI=1S/C14H19N7O2S3/c15-12(20-21-26(22,23)11-4-2-1-3-5-11)6-7-24-8-10-9-25-14(18-10)19-13(16)17/h1-5,9,21H,6-8H2,(H2,15,20)(H4,16,17,18,19)
InChIKeyJNJOPQZIEOVSJQ-UHFFFAOYSA-N
MW413.55 g/mol
LogP0.92
Rot. Bonds9

About N'-(benzenesulfonamido)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide

N'-(benzenesulfonamido)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide (PubChem CID 12961487) has the molecular formula C14H19N7O2S3 and a molecular weight of 413.55 g/mol. Its IUPAC name is N'-(benzenesulfonamido)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide.

Molecular Properties

Compound NameN'-(benzenesulfonamido)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
PubChem CID12961487
Molecular FormulaC14H19N7O2S3
Molecular Weight413.55 g/mol
Exact Mass413.08
IUPAC NameN'-(benzenesulfonamido)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
SMILESNC(N)=Nc1nc(CSCC/C(N)=N/NS(=O)(=O)c2ccccc2)cs1
InChIInChI=1S/C14H19N7O2S3/c15-12(20-21-26(22,23)11-4-2-1-3-5-11)6-7-24-8-10-9-25-14(18-10)19-13(16)17/h1-5,9,21H,6-8H2,(H2,15,20)(H4,16,17,18,19)
InChIKeyJNJOPQZIEOVSJQ-UHFFFAOYSA-N
XLogP0.92
TPSA161.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonamido)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide?
The IUPAC name of N'-(benzenesulfonamido)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide (CID 12961487) is N'-(benzenesulfonamido)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide.
What is the SMILES notation for N'-(benzenesulfonamido)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide?
The canonical SMILES for N'-(benzenesulfonamido)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide is NC(N)=Nc1nc(CSCC/C(N)=N/NS(=O)(=O)c2ccccc2)cs1.
What is the InChIKey of N'-(benzenesulfonamido)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide?
The InChIKey is JNJOPQZIEOVSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O2S3/c15-12(20-21-26(22,23)11-4-2-1-3-5-11)6-7-24-8-10-9-25-14(18-10)19-13(16)17/h1-5,9,21H,6-8H2,(H2,15,20)(H4,16,17,18,19).
What are the key properties of N'-(benzenesulfonamido)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide?
N'-(benzenesulfonamido)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide has a molecular weight of 413.55 g/mol, XLogP of 0.92, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonamido)-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide is sourced from PubChem (CID 12961487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).