1-(furan-2-ylmethyl)-3-undecylthiourea

C17H30N2OS — CID 19651324

IUPAC1-(furan-2-ylmethyl)-3-undecylthiourea
SMILESCCCCCCCCCCCNC(=S)NCc1ccco1
InChIInChI=1S/C17H30N2OS/c1-2-3-4-5-6-7-8-9-10-13-18-17(21)19-15-16-12-11-14-20-16/h11-12,14H,2-10,13,15H2,1H3,(H2,18,19,21)
InChIKeyZAFNZHMWRFBLFJ-UHFFFAOYSA-N
MW310.51 g/mol
LogP4.77
Rot. Bonds12

About 1-(furan-2-ylmethyl)-3-undecylthiourea

1-(furan-2-ylmethyl)-3-undecylthiourea (PubChem CID 19651324) has the molecular formula C17H30N2OS and a molecular weight of 310.51 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-undecylthiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-undecylthiourea
PubChem CID19651324
Molecular FormulaC17H30N2OS
Molecular Weight310.51 g/mol
Exact Mass310.21
IUPAC Name1-(furan-2-ylmethyl)-3-undecylthiourea
SMILESCCCCCCCCCCCNC(=S)NCc1ccco1
InChIInChI=1S/C17H30N2OS/c1-2-3-4-5-6-7-8-9-10-13-18-17(21)19-15-16-12-11-14-20-16/h11-12,14H,2-10,13,15H2,1H3,(H2,18,19,21)
InChIKeyZAFNZHMWRFBLFJ-UHFFFAOYSA-N
XLogP4.77
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-3-(furan-2-ylmethyl)thiourea
CID 19651410
1-[2-(dibutylamino)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 3488744
1-(2-ethylhexyl)-3-(furan-2-ylmethyl)thiourea
CID 19651782
1-benzyl-3-undecylthiourea
CID 19651318
1-N-(furan-2-ylmethyl)-2-N-pentylcyclopropane-1,2-dicarboxamide
CID 109134849
2-(furan-2-ylmethylamino)-N-pentylacetamide
CID 108996263
N-(dodecylcarbamothioyl)furan-2-carboxamide
CID 10958704
1-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea
CID 4768423
N-butyl-N'-(furan-2-ylmethyl)butanediamide
CID 3970511
N-(furan-2-ylmethylcarbamothioyl)-4-hexoxybenzamide
CID 4934073
N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide
CID 4950958
tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate
CID 84550174

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-undecylthiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-undecylthiourea (CID 19651324) is 1-(furan-2-ylmethyl)-3-undecylthiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-undecylthiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-undecylthiourea is CCCCCCCCCCCNC(=S)NCc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-undecylthiourea?
The InChIKey is ZAFNZHMWRFBLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS/c1-2-3-4-5-6-7-8-9-10-13-18-17(21)19-15-16-12-11-14-20-16/h11-12,14H,2-10,13,15H2,1H3,(H2,18,19,21).
What are the key properties of 1-(furan-2-ylmethyl)-3-undecylthiourea?
1-(furan-2-ylmethyl)-3-undecylthiourea has a molecular weight of 310.51 g/mol, XLogP of 4.77, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-undecylthiourea is sourced from PubChem (CID 19651324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).