1,3-diamino-1-methyl-3-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea

C17H20N6O2S — CID 138495623

IUPAC1,3-diamino-1-methyl-3-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea
SMILESCc1cccc(N(N)C(=O)N(C)N)c1COc1ccn(-c2ccsc2)n1
InChIInChI=1S/C17H20N6O2S/c1-12-4-3-5-15(23(19)17(24)21(2)18)14(12)10-25-16-6-8-22(20-16)13-7-9-26-11-13/h3-9,11H,10,18-19H2,1-2H3
InChIKeyPKCKVEYRYUPTIJ-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.43
Rot. Bonds5

About 1,3-diamino-1-methyl-3-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea

1,3-diamino-1-methyl-3-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea (PubChem CID 138495623) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1,3-diamino-1-methyl-3-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-methyl-3-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea
PubChem CID138495623
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name1,3-diamino-1-methyl-3-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea
SMILESCc1cccc(N(N)C(=O)N(C)N)c1COc1ccn(-c2ccsc2)n1
InChIInChI=1S/C17H20N6O2S/c1-12-4-3-5-15(23(19)17(24)21(2)18)14(12)10-25-16-6-8-22(20-16)13-7-9-26-11-13/h3-9,11H,10,18-19H2,1-2H3
InChIKeyPKCKVEYRYUPTIJ-UHFFFAOYSA-N
XLogP2.43
TPSA102.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 1,3-diamino-1-methyl-3-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-methyl-3-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea (CID 138495623) is 1,3-diamino-1-methyl-3-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-methyl-3-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-methyl-3-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea is Cc1cccc(N(N)C(=O)N(C)N)c1COc1ccn(-c2ccsc2)n1.
What is the InChIKey of 1,3-diamino-1-methyl-3-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea?
The InChIKey is PKCKVEYRYUPTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-12-4-3-5-15(23(19)17(24)21(2)18)14(12)10-25-16-6-8-22(20-16)13-7-9-26-11-13/h3-9,11H,10,18-19H2,1-2H3.
What are the key properties of 1,3-diamino-1-methyl-3-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea?
1,3-diamino-1-methyl-3-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea has a molecular weight of 372.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-methyl-3-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea is sourced from PubChem (CID 138495623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).