1-[2-(dibutylamino)ethyl]-3-(furan-2-ylmethyl)thiourea

C16H29N3OS — CID 3488744

IUPAC1-[2-(dibutylamino)ethyl]-3-(furan-2-ylmethyl)thiourea
SMILESCCCCN(CCCC)CCNC(=S)NCc1ccco1
InChIInChI=1S/C16H29N3OS/c1-3-5-10-19(11-6-4-2)12-9-17-16(21)18-14-15-8-7-13-20-15/h7-8,13H,3-6,9-12,14H2,1-2H3,(H2,17,18,21)
InChIKeyKDSKUYVYJOVAIR-UHFFFAOYSA-N
MW311.50 g/mol
LogP3.15
Rot. Bonds11

About 1-[2-(dibutylamino)ethyl]-3-(furan-2-ylmethyl)thiourea

1-[2-(dibutylamino)ethyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 3488744) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is 1-[2-(dibutylamino)ethyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(dibutylamino)ethyl]-3-(furan-2-ylmethyl)thiourea
PubChem CID3488744
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC Name1-[2-(dibutylamino)ethyl]-3-(furan-2-ylmethyl)thiourea
SMILESCCCCN(CCCC)CCNC(=S)NCc1ccco1
InChIInChI=1S/C16H29N3OS/c1-3-5-10-19(11-6-4-2)12-9-17-16(21)18-14-15-8-7-13-20-15/h7-8,13H,3-6,9-12,14H2,1-2H3,(H2,17,18,21)
InChIKeyKDSKUYVYJOVAIR-UHFFFAOYSA-N
XLogP3.15
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(furan-2-ylmethyl)-3-undecylthiourea
CID 19651324
1-dodecyl-3-(furan-2-ylmethyl)thiourea
CID 19651410
3-(furan-2-ylmethyl)-1,1-dipropylthiourea
CID 19653033
1-(2-ethylhexyl)-3-(furan-2-ylmethyl)thiourea
CID 19651782
2-[butyl(2-hydroxyethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 60689402
tert-butyl N-[2-(furan-2-ylmethylcarbamothioylamino)ethyl]carbamate
CID 84550174
1-[2-(4-fluorophenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 8618969
1-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea
CID 4768423
N-butyl-N'-(furan-2-ylmethyl)butanediamide
CID 3970511
N'-ethyl-N,N'-bis(furan-2-ylmethyl)ethane-1,2-diamine
CID 62558930
N-(furan-2-ylmethyl)-N-pentylpentan-1-amine
CID 86163523
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 2954103

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dibutylamino)ethyl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(dibutylamino)ethyl]-3-(furan-2-ylmethyl)thiourea (CID 3488744) is 1-[2-(dibutylamino)ethyl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(dibutylamino)ethyl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(dibutylamino)ethyl]-3-(furan-2-ylmethyl)thiourea is CCCCN(CCCC)CCNC(=S)NCc1ccco1.
What is the InChIKey of 1-[2-(dibutylamino)ethyl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is KDSKUYVYJOVAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c1-3-5-10-19(11-6-4-2)12-9-17-16(21)18-14-15-8-7-13-20-15/h7-8,13H,3-6,9-12,14H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-[2-(dibutylamino)ethyl]-3-(furan-2-ylmethyl)thiourea?
1-[2-(dibutylamino)ethyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 311.50 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dibutylamino)ethyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 3488744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).