1-(diaminomethylideneamino)-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea

C13H17N7O3S — CID 12530668

IUPAC1-(diaminomethylideneamino)-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea
SMILESCc1cc(C)n(-c2ccc(S(=O)(=O)NC(=O)NN=C(N)N)cc2)n1
InChIInChI=1S/C13H17N7O3S/c1-8-7-9(2)20(18-8)10-3-5-11(6-4-10)24(22,23)19-13(21)17-16-12(14)15/h3-7H,1-2H3,(H4,14,15,16)(H2,17,19,21)
InChIKeyLNTBHCAHIWSWEH-UHFFFAOYSA-N
MW351.39 g/mol
LogP-0.33
Rot. Bonds4

About 1-(diaminomethylideneamino)-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea

1-(diaminomethylideneamino)-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea (PubChem CID 12530668) has the molecular formula C13H17N7O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 1-(diaminomethylideneamino)-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(diaminomethylideneamino)-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea
PubChem CID12530668
Molecular FormulaC13H17N7O3S
Molecular Weight351.39 g/mol
Exact Mass351.11
IUPAC Name1-(diaminomethylideneamino)-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea
SMILESCc1cc(C)n(-c2ccc(S(=O)(=O)NC(=O)NN=C(N)N)cc2)n1
InChIInChI=1S/C13H17N7O3S/c1-8-7-9(2)20(18-8)10-3-5-11(6-4-10)24(22,23)19-13(21)17-16-12(14)15/h3-7H,1-2H3,(H4,14,15,16)(H2,17,19,21)
InChIKeyLNTBHCAHIWSWEH-UHFFFAOYSA-N
XLogP-0.33
TPSA157.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-(diaminomethylideneamino)-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea?
The IUPAC name of 1-(diaminomethylideneamino)-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea (CID 12530668) is 1-(diaminomethylideneamino)-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea.
What is the SMILES notation for 1-(diaminomethylideneamino)-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea?
The canonical SMILES for 1-(diaminomethylideneamino)-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea is Cc1cc(C)n(-c2ccc(S(=O)(=O)NC(=O)NN=C(N)N)cc2)n1.
What is the InChIKey of 1-(diaminomethylideneamino)-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea?
The InChIKey is LNTBHCAHIWSWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O3S/c1-8-7-9(2)20(18-8)10-3-5-11(6-4-10)24(22,23)19-13(21)17-16-12(14)15/h3-7H,1-2H3,(H4,14,15,16)(H2,17,19,21).
What are the key properties of 1-(diaminomethylideneamino)-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea?
1-(diaminomethylideneamino)-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea has a molecular weight of 351.39 g/mol, XLogP of -0.33, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylideneamino)-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylurea is sourced from PubChem (CID 12530668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).