1-dodecyl-3-(furan-2-ylmethyl)thiourea

C18H32N2OS — CID 19651410

IUPAC1-dodecyl-3-(furan-2-ylmethyl)thiourea
SMILESCCCCCCCCCCCCNC(=S)NCc1ccco1
InChIInChI=1S/C18H32N2OS/c1-2-3-4-5-6-7-8-9-10-11-14-19-18(22)20-16-17-13-12-15-21-17/h12-13,15H,2-11,14,16H2,1H3,(H2,19,20,22)
InChIKeyXRWSXCRBQIZYHT-UHFFFAOYSA-N
MW324.53 g/mol
LogP5.16
Rot. Bonds13

About 1-dodecyl-3-(furan-2-ylmethyl)thiourea

1-dodecyl-3-(furan-2-ylmethyl)thiourea (PubChem CID 19651410) has the molecular formula C18H32N2OS and a molecular weight of 324.53 g/mol. Its IUPAC name is 1-dodecyl-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-dodecyl-3-(furan-2-ylmethyl)thiourea
PubChem CID19651410
Molecular FormulaC18H32N2OS
Molecular Weight324.53 g/mol
Exact Mass324.22
IUPAC Name1-dodecyl-3-(furan-2-ylmethyl)thiourea
SMILESCCCCCCCCCCCCNC(=S)NCc1ccco1
InChIInChI=1S/C18H32N2OS/c1-2-3-4-5-6-7-8-9-10-11-14-19-18(22)20-16-17-13-12-15-21-17/h12-13,15H,2-11,14,16H2,1H3,(H2,19,20,22)
InChIKeyXRWSXCRBQIZYHT-UHFFFAOYSA-N
XLogP5.16
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.53
LogP ≤ 55.16
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-(furan-2-ylmethyl)-3-undecylthiourea
CID 19651324
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-dodecyl-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-dodecyl-3-(furan-2-ylmethyl)thiourea (CID 19651410) is 1-dodecyl-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-dodecyl-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-dodecyl-3-(furan-2-ylmethyl)thiourea is CCCCCCCCCCCCNC(=S)NCc1ccco1.
What is the InChIKey of 1-dodecyl-3-(furan-2-ylmethyl)thiourea?
The InChIKey is XRWSXCRBQIZYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2OS/c1-2-3-4-5-6-7-8-9-10-11-14-19-18(22)20-16-17-13-12-15-21-17/h12-13,15H,2-11,14,16H2,1H3,(H2,19,20,22).
What are the key properties of 1-dodecyl-3-(furan-2-ylmethyl)thiourea?
1-dodecyl-3-(furan-2-ylmethyl)thiourea has a molecular weight of 324.53 g/mol, XLogP of 5.16, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 19651410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).