N'-cyano-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide

C10H15N7S2 — CID 15572368

IUPACN'-cyano-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
SMILESC/N=C(\N)Nc1nc(CSCC/C(N)=N/C#N)cs1
InChIInChI=1S/C10H15N7S2/c1-14-9(13)17-10-16-7(5-19-10)4-18-3-2-8(12)15-6-11/h5H,2-4H2,1H3,(H2,12,15)(H3,13,14,16,17)
InChIKeyUBQHUJIZIFASKV-UHFFFAOYSA-N
MW297.41 g/mol
LogP0.96
Rot. Bonds6

About N'-cyano-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide

N'-cyano-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide (PubChem CID 15572368) has the molecular formula C10H15N7S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is N'-cyano-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide.

Molecular Properties

Compound NameN'-cyano-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
PubChem CID15572368
Molecular FormulaC10H15N7S2
Molecular Weight297.41 g/mol
Exact Mass297.08
IUPAC NameN'-cyano-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
SMILESC/N=C(\N)Nc1nc(CSCC/C(N)=N/C#N)cs1
InChIInChI=1S/C10H15N7S2/c1-14-9(13)17-10-16-7(5-19-10)4-18-3-2-8(12)15-6-11/h5H,2-4H2,1H3,(H2,12,15)(H3,13,14,16,17)
InChIKeyUBQHUJIZIFASKV-UHFFFAOYSA-N
XLogP0.96
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 ≤ 50.96
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': '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-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide?
The IUPAC name of N'-cyano-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide (CID 15572368) is N'-cyano-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide.
What is the SMILES notation for N'-cyano-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide?
The canonical SMILES for N'-cyano-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide is C/N=C(\N)Nc1nc(CSCC/C(N)=N/C#N)cs1.
What is the InChIKey of N'-cyano-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide?
The InChIKey is UBQHUJIZIFASKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N7S2/c1-14-9(13)17-10-16-7(5-19-10)4-18-3-2-8(12)15-6-11/h5H,2-4H2,1H3,(H2,12,15)(H3,13,14,16,17).
What are the key properties of N'-cyano-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide?
N'-cyano-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide has a molecular weight of 297.41 g/mol, XLogP of 0.96, 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-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide is sourced from PubChem (CID 15572368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).