1-(2-methylphenyl)-1-[5-(2-methylpropylsulfanyl)-2-sulfanyl-1,2,4-triazol-3-yl]urea

C14H19N5OS2 — CID 141483983

IUPAC1-(2-methylphenyl)-1-[5-(2-methylpropylsulfanyl)-2-sulfanyl-1,2,4-triazol-3-yl]urea
SMILESCc1ccccc1N(C(N)=O)c1nc(SCC(C)C)nn1S
InChIInChI=1S/C14H19N5OS2/c1-9(2)8-22-13-16-14(19(21)17-13)18(12(15)20)11-7-5-4-6-10(11)3/h4-7,9,21H,8H2,1-3H3,(H2,15,20)
InChIKeyPEYZYPPTDUDBQU-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.24
Rot. Bonds5

About 1-(2-methylphenyl)-1-[5-(2-methylpropylsulfanyl)-2-sulfanyl-1,2,4-triazol-3-yl]urea

1-(2-methylphenyl)-1-[5-(2-methylpropylsulfanyl)-2-sulfanyl-1,2,4-triazol-3-yl]urea (PubChem CID 141483983) has the molecular formula C14H19N5OS2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-(2-methylphenyl)-1-[5-(2-methylpropylsulfanyl)-2-sulfanyl-1,2,4-triazol-3-yl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-1-[5-(2-methylpropylsulfanyl)-2-sulfanyl-1,2,4-triazol-3-yl]urea
PubChem CID141483983
Molecular FormulaC14H19N5OS2
Molecular Weight337.47 g/mol
Exact Mass337.10
IUPAC Name1-(2-methylphenyl)-1-[5-(2-methylpropylsulfanyl)-2-sulfanyl-1,2,4-triazol-3-yl]urea
SMILESCc1ccccc1N(C(N)=O)c1nc(SCC(C)C)nn1S
InChIInChI=1S/C14H19N5OS2/c1-9(2)8-22-13-16-14(19(21)17-13)18(12(15)20)11-7-5-4-6-10(11)3/h4-7,9,21H,8H2,1-3H3,(H2,15,20)
InChIKeyPEYZYPPTDUDBQU-UHFFFAOYSA-N
XLogP3.24
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,1-bis(2-methylphenyl)urea
CID 3049256
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2-[4-[bis(2-methylpropyl)amino]-3-(N-carbamoyl-2-methylanilino)phenyl]cyclopropane-1-carboxylic acid
CID 90463237
1-[4-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-(2-methylphenyl)urea
CID 23555728
2-(1-aminopropan-2-ylsulfanyl)-N-ethyl-N-(2-methylphenyl)acetamide
CID 66220592
1-(2-hydroxyethyl)-1-(2-methylphenyl)urea
CID 14685232
1-(N-amino-2-methylanilino)ethanol
CID 146479047
N-(2-methylphenyl)-N-phenylcarbamoyl chloride
CID 54268950
N-ethyl-2,2-difluoro-N-(2-methylphenyl)acetamide
CID 103515266
(2R)-2-(N-ethyl-2-methylanilino)propanoic acid
CID 124509883
N,2-dimethyl-N-(2-methylpropyl)aniline;2-sulfinylbenzimidazole
CID 87173322

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-1-[5-(2-methylpropylsulfanyl)-2-sulfanyl-1,2,4-triazol-3-yl]urea?
The IUPAC name of 1-(2-methylphenyl)-1-[5-(2-methylpropylsulfanyl)-2-sulfanyl-1,2,4-triazol-3-yl]urea (CID 141483983) is 1-(2-methylphenyl)-1-[5-(2-methylpropylsulfanyl)-2-sulfanyl-1,2,4-triazol-3-yl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-1-[5-(2-methylpropylsulfanyl)-2-sulfanyl-1,2,4-triazol-3-yl]urea?
The canonical SMILES for 1-(2-methylphenyl)-1-[5-(2-methylpropylsulfanyl)-2-sulfanyl-1,2,4-triazol-3-yl]urea is Cc1ccccc1N(C(N)=O)c1nc(SCC(C)C)nn1S.
What is the InChIKey of 1-(2-methylphenyl)-1-[5-(2-methylpropylsulfanyl)-2-sulfanyl-1,2,4-triazol-3-yl]urea?
The InChIKey is PEYZYPPTDUDBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS2/c1-9(2)8-22-13-16-14(19(21)17-13)18(12(15)20)11-7-5-4-6-10(11)3/h4-7,9,21H,8H2,1-3H3,(H2,15,20).
What are the key properties of 1-(2-methylphenyl)-1-[5-(2-methylpropylsulfanyl)-2-sulfanyl-1,2,4-triazol-3-yl]urea?
1-(2-methylphenyl)-1-[5-(2-methylpropylsulfanyl)-2-sulfanyl-1,2,4-triazol-3-yl]urea has a molecular weight of 337.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-1-[5-(2-methylpropylsulfanyl)-2-sulfanyl-1,2,4-triazol-3-yl]urea is sourced from PubChem (CID 141483983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).