1,3-diamino-1-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenyl)sulfanylmethyl]phenyl]urea

C21H23N5OS — CID 126517247

IUPAC1,3-diamino-1-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenyl)sulfanylmethyl]phenyl]urea
SMILESCc1cc(-c2ccccn2)ccc1SCc1c(C)cccc1N(N)C(=O)NN
InChIInChI=1S/C21H23N5OS/c1-14-6-5-8-19(26(23)21(27)25-22)17(14)13-28-20-10-9-16(12-15(20)2)18-7-3-4-11-24-18/h3-12H,13,22-23H2,1-2H3,(H,25,27)
InChIKeySQVAVCNAIIGFTR-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.92
Rot. Bonds5

About 1,3-diamino-1-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenyl)sulfanylmethyl]phenyl]urea

1,3-diamino-1-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenyl)sulfanylmethyl]phenyl]urea (PubChem CID 126517247) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 1,3-diamino-1-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenyl)sulfanylmethyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenyl)sulfanylmethyl]phenyl]urea
PubChem CID126517247
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name1,3-diamino-1-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenyl)sulfanylmethyl]phenyl]urea
SMILESCc1cc(-c2ccccn2)ccc1SCc1c(C)cccc1N(N)C(=O)NN
InChIInChI=1S/C21H23N5OS/c1-14-6-5-8-19(26(23)21(27)25-22)17(14)13-28-20-10-9-16(12-15(20)2)18-7-3-4-11-24-18/h3-12H,13,22-23H2,1-2H3,(H,25,27)
InChIKeySQVAVCNAIIGFTR-UHFFFAOYSA-N
XLogP3.92
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenyl)sulfanylmethyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenyl)sulfanylmethyl]phenyl]urea (CID 126517247) is 1,3-diamino-1-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenyl)sulfanylmethyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenyl)sulfanylmethyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenyl)sulfanylmethyl]phenyl]urea is Cc1cc(-c2ccccn2)ccc1SCc1c(C)cccc1N(N)C(=O)NN.
What is the InChIKey of 1,3-diamino-1-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenyl)sulfanylmethyl]phenyl]urea?
The InChIKey is SQVAVCNAIIGFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-14-6-5-8-19(26(23)21(27)25-22)17(14)13-28-20-10-9-16(12-15(20)2)18-7-3-4-11-24-18/h3-12H,13,22-23H2,1-2H3,(H,25,27).
What are the key properties of 1,3-diamino-1-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenyl)sulfanylmethyl]phenyl]urea?
1,3-diamino-1-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenyl)sulfanylmethyl]phenyl]urea has a molecular weight of 393.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenyl)sulfanylmethyl]phenyl]urea is sourced from PubChem (CID 126517247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).