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

C16H18N6O2S — CID 144783523

IUPAC1,3-diamino-1-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea
SMILESCc1cccc(N(N)C(=O)NN)c1COc1ccn(-c2ccsc2)n1
InChIInChI=1S/C16H18N6O2S/c1-11-3-2-4-14(22(18)16(23)19-17)13(11)9-24-15-5-7-21(20-15)12-6-8-25-10-12/h2-8,10H,9,17-18H2,1H3,(H,19,23)
InChIKeyGXNFIIVVEIEBSN-UHFFFAOYSA-N
MW358.43 g/mol
LogP2.08
Rot. Bonds5

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

1,3-diamino-1-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea (PubChem CID 144783523) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is 1,3-diamino-1-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea
PubChem CID144783523
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name1,3-diamino-1-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea
SMILESCc1cccc(N(N)C(=O)NN)c1COc1ccn(-c2ccsc2)n1
InChIInChI=1S/C16H18N6O2S/c1-11-3-2-4-14(22(18)16(23)19-17)13(11)9-24-15-5-7-21(20-15)12-6-8-25-10-12/h2-8,10H,9,17-18H2,1H3,(H,19,23)
InChIKeyGXNFIIVVEIEBSN-UHFFFAOYSA-N
XLogP2.08
TPSA111.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.08
H-Bond Donors ≤ 53
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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Related Compounds

1,3-diamino-1-[2-[[1-(4-bromophenyl)pyrazol-3-yl]oxymethyl]-3-chlorophenyl]urea
CID 155217756
1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea
CID 146632197
1,3-diamino-1-[3-methyl-2-[(6-pyridin-4-yl-2-pyridinyl)oxymethyl]phenyl]urea
CID 146632989
1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane
CID 144784494
1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633063
1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-methylphenyl]-1-methylhydrazine
CID 155217844
1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]urea
CID 144932453
1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea
CID 144739209
1-methyl-1-[3-methyl-2-[[1-(1,3-thiazol-2-yl)pyrazol-3-yl]oxymethyl]phenyl]hydrazine
CID 138495663
1,3-diamino-1-[3-methyl-2-[[4-(5-methyl-2-pyridinyl)-1,3-thiazol-2-yl]oxymethyl]phenyl]urea
CID 144783503
1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea
CID 146633001
1-methyl-1-[3-methyl-2-[[1-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-yl]oxymethyl]phenyl]hydrazine
CID 155217757

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea (CID 144783523) is 1,3-diamino-1-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea is Cc1cccc(N(N)C(=O)NN)c1COc1ccn(-c2ccsc2)n1.
What is the InChIKey of 1,3-diamino-1-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea?
The InChIKey is GXNFIIVVEIEBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-11-3-2-4-14(22(18)16(23)19-17)13(11)9-24-15-5-7-21(20-15)12-6-8-25-10-12/h2-8,10H,9,17-18H2,1H3,(H,19,23).
What are the key properties of 1,3-diamino-1-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea?
1,3-diamino-1-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea has a molecular weight of 358.43 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea is sourced from PubChem (CID 144783523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).