1-[2-(3-aminopropoxy)-4-methoxyphenyl]-3-(trimethyl-λ4-sulfanyl)urea

C14H25N3O3S — CID 123292195

IUPAC1-[2-(3-aminopropoxy)-4-methoxyphenyl]-3-(trimethyl-λ4-sulfanyl)urea
SMILESCOc1ccc(NC(=O)NS(C)(C)C)c(OCCCN)c1
InChIInChI=1S/C14H25N3O3S/c1-19-11-6-7-12(13(10-11)20-9-5-8-15)16-14(18)17-21(2,3)4/h6-7,10H,5,8-9,15H2,1-4H3,(H2,16,17,18)
InChIKeyFYMGDALONZOHMN-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.15
Rot. Bonds7

About 1-[2-(3-aminopropoxy)-4-methoxyphenyl]-3-(trimethyl-λ4-sulfanyl)urea

1-[2-(3-aminopropoxy)-4-methoxyphenyl]-3-(trimethyl-λ4-sulfanyl)urea (PubChem CID 123292195) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[2-(3-aminopropoxy)-4-methoxyphenyl]-3-(trimethyl-λ4-sulfanyl)urea.

Molecular Properties

Compound Name1-[2-(3-aminopropoxy)-4-methoxyphenyl]-3-(trimethyl-λ4-sulfanyl)urea
PubChem CID123292195
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name1-[2-(3-aminopropoxy)-4-methoxyphenyl]-3-(trimethyl-λ4-sulfanyl)urea
SMILESCOc1ccc(NC(=O)NS(C)(C)C)c(OCCCN)c1
InChIInChI=1S/C14H25N3O3S/c1-19-11-6-7-12(13(10-11)20-9-5-8-15)16-14(18)17-21(2,3)4/h6-7,10H,5,8-9,15H2,1-4H3,(H2,16,17,18)
InChIKeyFYMGDALONZOHMN-UHFFFAOYSA-N
XLogP2.15
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminopropoxy)-4-methoxyphenyl]-3-(trimethyl-λ4-sulfanyl)urea?
The IUPAC name of 1-[2-(3-aminopropoxy)-4-methoxyphenyl]-3-(trimethyl-λ4-sulfanyl)urea (CID 123292195) is 1-[2-(3-aminopropoxy)-4-methoxyphenyl]-3-(trimethyl-λ4-sulfanyl)urea.
What is the SMILES notation for 1-[2-(3-aminopropoxy)-4-methoxyphenyl]-3-(trimethyl-λ4-sulfanyl)urea?
The canonical SMILES for 1-[2-(3-aminopropoxy)-4-methoxyphenyl]-3-(trimethyl-λ4-sulfanyl)urea is COc1ccc(NC(=O)NS(C)(C)C)c(OCCCN)c1.
What is the InChIKey of 1-[2-(3-aminopropoxy)-4-methoxyphenyl]-3-(trimethyl-λ4-sulfanyl)urea?
The InChIKey is FYMGDALONZOHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-19-11-6-7-12(13(10-11)20-9-5-8-15)16-14(18)17-21(2,3)4/h6-7,10H,5,8-9,15H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[2-(3-aminopropoxy)-4-methoxyphenyl]-3-(trimethyl-λ4-sulfanyl)urea?
1-[2-(3-aminopropoxy)-4-methoxyphenyl]-3-(trimethyl-λ4-sulfanyl)urea has a molecular weight of 315.44 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminopropoxy)-4-methoxyphenyl]-3-(trimethyl-λ4-sulfanyl)urea is sourced from PubChem (CID 123292195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).