[amino-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl-methylamino]methylidene]urea

C9H17N9OS2 — CID 57186200

IUPAC[amino-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl-methylamino]methylidene]urea
SMILESCN(CCSCc1nsc(N=C(N)N)n1)C(N)=NC(N)=O
InChIInChI=1S/C9H17N9OS2/c1-18(7(12)16-8(13)19)2-3-20-4-5-14-9(21-17-5)15-6(10)11/h2-4H2,1H3,(H4,12,13,16,19)(H4,10,11,14,15,17)
InChIKeyKYBQLDVAXYQHPV-UHFFFAOYSA-N
MW331.43 g/mol
LogP-1.00
Rot. Bonds6

About [amino-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl-methylamino]methylidene]urea

[amino-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl-methylamino]methylidene]urea (PubChem CID 57186200) has the molecular formula C9H17N9OS2 and a molecular weight of 331.43 g/mol. Its IUPAC name is [amino-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl-methylamino]methylidene]urea.

Molecular Properties

Compound Name[amino-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl-methylamino]methylidene]urea
PubChem CID57186200
Molecular FormulaC9H17N9OS2
Molecular Weight331.43 g/mol
Exact Mass331.10
IUPAC Name[amino-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl-methylamino]methylidene]urea
SMILESCN(CCSCc1nsc(N=C(N)N)n1)C(N)=NC(N)=O
InChIInChI=1S/C9H17N9OS2/c1-18(7(12)16-8(13)19)2-3-20-4-5-14-9(21-17-5)15-6(10)11/h2-4H2,1H3,(H4,12,13,16,19)(H4,10,11,14,15,17)
InChIKeyKYBQLDVAXYQHPV-UHFFFAOYSA-N
XLogP-1.00
TPSA174.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl-methylamino]methylidene]urea?
The IUPAC name of [amino-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl-methylamino]methylidene]urea (CID 57186200) is [amino-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl-methylamino]methylidene]urea.
What is the SMILES notation for [amino-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl-methylamino]methylidene]urea?
The canonical SMILES for [amino-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl-methylamino]methylidene]urea is CN(CCSCc1nsc(N=C(N)N)n1)C(N)=NC(N)=O.
What is the InChIKey of [amino-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl-methylamino]methylidene]urea?
The InChIKey is KYBQLDVAXYQHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N9OS2/c1-18(7(12)16-8(13)19)2-3-20-4-5-14-9(21-17-5)15-6(10)11/h2-4H2,1H3,(H4,12,13,16,19)(H4,10,11,14,15,17).
What are the key properties of [amino-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl-methylamino]methylidene]urea?
[amino-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl-methylamino]methylidene]urea has a molecular weight of 331.43 g/mol, XLogP of -1.00, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl-methylamino]methylidene]urea is sourced from PubChem (CID 57186200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).