1-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea

C19H24N2O3S2 — CID 55699175

IUPAC1-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea
SMILESO=C(NCCCOCc1ccco1)Nc1cccc(C2SCCCS2)c1
InChIInChI=1S/C19H24N2O3S2/c22-19(20-8-3-9-23-14-17-7-2-10-24-17)21-16-6-1-5-15(13-16)18-25-11-4-12-26-18/h1-2,5-7,10,13,18H,3-4,8-9,11-12,14H2,(H2,20,21,22)
InChIKeyTZIDYESHHOBCLV-UHFFFAOYSA-N
MW392.55 g/mol
LogP4.88
Rot. Bonds8

About 1-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea

1-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea (PubChem CID 55699175) has the molecular formula C19H24N2O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea.

Molecular Properties

Compound Name1-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea
PubChem CID55699175
Molecular FormulaC19H24N2O3S2
Molecular Weight392.55 g/mol
Exact Mass392.12
IUPAC Name1-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea
SMILESO=C(NCCCOCc1ccco1)Nc1cccc(C2SCCCS2)c1
InChIInChI=1S/C19H24N2O3S2/c22-19(20-8-3-9-23-14-17-7-2-10-24-17)21-16-6-1-5-15(13-16)18-25-11-4-12-26-18/h1-2,5-7,10,13,18H,3-4,8-9,11-12,14H2,(H2,20,21,22)
InChIKeyTZIDYESHHOBCLV-UHFFFAOYSA-N
XLogP4.88
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(furan-2-ylmethoxy)propyl]-3-pyridin-3-ylurea
CID 47126067
1-(4-chloro-3-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]urea
CID 51115154
1-[3-(furan-2-ylmethoxy)propyl]-3-(4-hydroxycyclohexyl)urea
CID 110892535
1-[3-(furan-2-ylmethoxy)propyl]-3-(6-piperidin-1-yl-3-pyridinyl)urea
CID 47040367
N-[3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111399953
1-[3-(furan-2-ylmethoxy)propyl]-3-(2-methoxyphenyl)urea
CID 24528840
2-(azetidin-3-yl)-N-[3-(furan-2-ylmethoxy)propyl]acetamide
CID 64611617
1-cyclopropyl-3-[3-(furan-2-ylmethoxymethyl)phenyl]urea
CID 51085460
4-(aminomethyl)-N-[3-(furan-2-ylmethoxy)propyl]cyclohexane-1-carboxamide
CID 79519433
N-[3-(furan-2-ylmethoxy)propyl]thiomorpholine-3-carboxamide
CID 82909429
N-[3-(1,3-dithian-2-yl)phenyl]-2-methoxyacetamide
CID 32967833
1-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[3-(furan-2-ylmethoxy)propyl]urea
CID 100836192

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea?
The IUPAC name of 1-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea (CID 55699175) is 1-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea.
What is the SMILES notation for 1-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea?
The canonical SMILES for 1-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea is O=C(NCCCOCc1ccco1)Nc1cccc(C2SCCCS2)c1.
What is the InChIKey of 1-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea?
The InChIKey is TZIDYESHHOBCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S2/c22-19(20-8-3-9-23-14-17-7-2-10-24-17)21-16-6-1-5-15(13-16)18-25-11-4-12-26-18/h1-2,5-7,10,13,18H,3-4,8-9,11-12,14H2,(H2,20,21,22).
What are the key properties of 1-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea?
1-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea has a molecular weight of 392.55 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dithian-2-yl)phenyl]-3-[3-(furan-2-ylmethoxy)propyl]urea is sourced from PubChem (CID 55699175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).