1,3-diamino-1-[2-[[4-(3,5-dimethylpyrazol-1-yl)-2,5-dimethylphenyl]sulfanylmethyl]-3-methylphenyl]urea

C22H28N6OS — CID 144933228

IUPAC1,3-diamino-1-[2-[[4-(3,5-dimethylpyrazol-1-yl)-2,5-dimethylphenyl]sulfanylmethyl]-3-methylphenyl]urea
SMILESCc1cc(C)n(-c2cc(C)c(SCc3c(C)cccc3N(N)C(=O)NN)cc2C)n1
InChIInChI=1S/C22H28N6OS/c1-13-7-6-8-19(27(24)22(29)25-23)18(13)12-30-21-10-14(2)20(9-15(21)3)28-17(5)11-16(4)26-28/h6-11H,12,23-24H2,1-5H3,(H,25,29)
InChIKeyMBKHJGZDGBHXTL-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.97
Rot. Bonds5

About 1,3-diamino-1-[2-[[4-(3,5-dimethylpyrazol-1-yl)-2,5-dimethylphenyl]sulfanylmethyl]-3-methylphenyl]urea

1,3-diamino-1-[2-[[4-(3,5-dimethylpyrazol-1-yl)-2,5-dimethylphenyl]sulfanylmethyl]-3-methylphenyl]urea (PubChem CID 144933228) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[[4-(3,5-dimethylpyrazol-1-yl)-2,5-dimethylphenyl]sulfanylmethyl]-3-methylphenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[[4-(3,5-dimethylpyrazol-1-yl)-2,5-dimethylphenyl]sulfanylmethyl]-3-methylphenyl]urea
PubChem CID144933228
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name1,3-diamino-1-[2-[[4-(3,5-dimethylpyrazol-1-yl)-2,5-dimethylphenyl]sulfanylmethyl]-3-methylphenyl]urea
SMILESCc1cc(C)n(-c2cc(C)c(SCc3c(C)cccc3N(N)C(=O)NN)cc2C)n1
InChIInChI=1S/C22H28N6OS/c1-13-7-6-8-19(27(24)22(29)25-23)18(13)12-30-21-10-14(2)20(9-15(21)3)28-17(5)11-16(4)26-28/h6-11H,12,23-24H2,1-5H3,(H,25,29)
InChIKeyMBKHJGZDGBHXTL-UHFFFAOYSA-N
XLogP3.97
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenyl)sulfanylmethyl]phenyl]urea
CID 126517247
1,3-diamino-1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]urea
CID 144932453
1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane
CID 144784494
1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea
CID 146633001
1,3-diamino-1-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea
CID 144783523
1,3-diamino-1-[3-ethyl-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]urea
CID 144820635
1-[2-[[4-(3,4-dimethyl-1,5-dihydropyrazol-2-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide
CID 144933298
1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633063
1-[2-[(4-bromo-2-methylphenyl)sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine
CID 144933277
1,3-diamino-1-[3-methyl-2-[[4-(5-methyl-2-pyridinyl)-1,3-thiazol-2-yl]oxymethyl]phenyl]urea
CID 144783503
(2S)-2-amino-N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119340285
1-(2-ethylphenyl)-3,5-dimethylpyrazole
CID 39240354

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[[4-(3,5-dimethylpyrazol-1-yl)-2,5-dimethylphenyl]sulfanylmethyl]-3-methylphenyl]urea?
The IUPAC name of 1,3-diamino-1-[2-[[4-(3,5-dimethylpyrazol-1-yl)-2,5-dimethylphenyl]sulfanylmethyl]-3-methylphenyl]urea (CID 144933228) is 1,3-diamino-1-[2-[[4-(3,5-dimethylpyrazol-1-yl)-2,5-dimethylphenyl]sulfanylmethyl]-3-methylphenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[2-[[4-(3,5-dimethylpyrazol-1-yl)-2,5-dimethylphenyl]sulfanylmethyl]-3-methylphenyl]urea?
The canonical SMILES for 1,3-diamino-1-[2-[[4-(3,5-dimethylpyrazol-1-yl)-2,5-dimethylphenyl]sulfanylmethyl]-3-methylphenyl]urea is Cc1cc(C)n(-c2cc(C)c(SCc3c(C)cccc3N(N)C(=O)NN)cc2C)n1.
What is the InChIKey of 1,3-diamino-1-[2-[[4-(3,5-dimethylpyrazol-1-yl)-2,5-dimethylphenyl]sulfanylmethyl]-3-methylphenyl]urea?
The InChIKey is MBKHJGZDGBHXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-13-7-6-8-19(27(24)22(29)25-23)18(13)12-30-21-10-14(2)20(9-15(21)3)28-17(5)11-16(4)26-28/h6-11H,12,23-24H2,1-5H3,(H,25,29).
What are the key properties of 1,3-diamino-1-[2-[[4-(3,5-dimethylpyrazol-1-yl)-2,5-dimethylphenyl]sulfanylmethyl]-3-methylphenyl]urea?
1,3-diamino-1-[2-[[4-(3,5-dimethylpyrazol-1-yl)-2,5-dimethylphenyl]sulfanylmethyl]-3-methylphenyl]urea has a molecular weight of 424.57 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[[4-(3,5-dimethylpyrazol-1-yl)-2,5-dimethylphenyl]sulfanylmethyl]-3-methylphenyl]urea is sourced from PubChem (CID 144933228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).