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

C10H15N7S2 — CID 12961491

IUPACN-cyano-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylpropanimidamide
SMILESC/N=C(/CCSCc1csc(N=C(N)N)n1)NC#N
InChIInChI=1S/C10H15N7S2/c1-14-8(15-6-11)2-3-18-4-7-5-19-10(16-7)17-9(12)13/h5H,2-4H2,1H3,(H,14,15)(H4,12,13,16,17)
InChIKeyQIZFMWCOMBBLNL-UHFFFAOYSA-N
MW297.41 g/mol
LogP0.77
Rot. Bonds6

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

N-cyano-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylpropanimidamide (PubChem CID 12961491) has the molecular formula C10H15N7S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is N-cyano-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylpropanimidamide.

Molecular Properties

Compound NameN-cyano-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylpropanimidamide
PubChem CID12961491
Molecular FormulaC10H15N7S2
Molecular Weight297.41 g/mol
Exact Mass297.08
IUPAC NameN-cyano-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylpropanimidamide
SMILESC/N=C(/CCSCc1csc(N=C(N)N)n1)NC#N
InChIInChI=1S/C10H15N7S2/c1-14-8(15-6-11)2-3-18-4-7-5-19-10(16-7)17-9(12)13/h5H,2-4H2,1H3,(H,14,15)(H4,12,13,16,17)
InChIKeyQIZFMWCOMBBLNL-UHFFFAOYSA-N
XLogP0.77
TPSA125.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 N-cyano-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylpropanimidamide?
The IUPAC name of N-cyano-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylpropanimidamide (CID 12961491) is N-cyano-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylpropanimidamide.
What is the SMILES notation for N-cyano-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylpropanimidamide?
The canonical SMILES for N-cyano-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylpropanimidamide is C/N=C(/CCSCc1csc(N=C(N)N)n1)NC#N.
What is the InChIKey of N-cyano-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylpropanimidamide?
The InChIKey is QIZFMWCOMBBLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N7S2/c1-14-8(15-6-11)2-3-18-4-7-5-19-10(16-7)17-9(12)13/h5H,2-4H2,1H3,(H,14,15)(H4,12,13,16,17).
What are the key properties of N-cyano-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylpropanimidamide?
N-cyano-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylpropanimidamide has a molecular weight of 297.41 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylpropanimidamide is sourced from PubChem (CID 12961491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).