1-(1,3-benzodioxol-5-yl)-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea

C14H16N4O3S2 — CID 72843577

IUPAC1-(1,3-benzodioxol-5-yl)-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea
SMILESCc1nnc(SCCCNC(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C14H16N4O3S2/c1-9-17-18-14(23-9)22-6-2-5-15-13(19)16-10-3-4-11-12(7-10)21-8-20-11/h3-4,7H,2,5-6,8H2,1H3,(H2,15,16,19)
InChIKeyGZKXLQUBNXXNSC-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.88
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea

1-(1,3-benzodioxol-5-yl)-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea (PubChem CID 72843577) has the molecular formula C14H16N4O3S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea
PubChem CID72843577
Molecular FormulaC14H16N4O3S2
Molecular Weight352.44 g/mol
Exact Mass352.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea
SMILESCc1nnc(SCCCNC(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C14H16N4O3S2/c1-9-17-18-14(23-9)22-6-2-5-15-13(19)16-10-3-4-11-12(7-10)21-8-20-11/h3-4,7H,2,5-6,8H2,1H3,(H2,15,16,19)
InChIKeyGZKXLQUBNXXNSC-UHFFFAOYSA-N
XLogP2.88
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-yl)-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
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CID 108895209
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2660680
N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-5-carboxamide
CID 110863143
1-(1,3-benzodioxol-5-yl)-3-(4-isothiocyanatobutyl)urea
CID 155519779
N-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonyl]acetamide
CID 23969965
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 42976942
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
CID 47132513
1-(1,3-benzodioxol-5-yl)-3-[2-(4-propylpiperazin-1-yl)ethyl]urea
CID 23609356
1-(1,3-benzodioxol-5-yl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 112971485

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea (CID 72843577) is 1-(1,3-benzodioxol-5-yl)-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea is Cc1nnc(SCCCNC(=O)Nc2ccc3c(c2)OCO3)s1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea?
The InChIKey is GZKXLQUBNXXNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S2/c1-9-17-18-14(23-9)22-6-2-5-15-13(19)16-10-3-4-11-12(7-10)21-8-20-11/h3-4,7H,2,5-6,8H2,1H3,(H2,15,16,19).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea has a molecular weight of 352.44 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]urea is sourced from PubChem (CID 72843577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).