1-tert-butyl-3-(furan-2-ylmethyl)thiourea

C10H16N2OS — CID 2900989

IUPAC1-tert-butyl-3-(furan-2-ylmethyl)thiourea
SMILESCC(C)(C)NC(=S)NCc1ccco1
InChIInChI=1S/C10H16N2OS/c1-10(2,3)12-9(14)11-7-8-5-4-6-13-8/h4-6H,7H2,1-3H3,(H2,11,12,14)
InChIKeyGLYAQCBBYVHRKA-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.04
Rot. Bonds2

About 1-tert-butyl-3-(furan-2-ylmethyl)thiourea

1-tert-butyl-3-(furan-2-ylmethyl)thiourea (PubChem CID 2900989) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 1-tert-butyl-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(furan-2-ylmethyl)thiourea
PubChem CID2900989
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name1-tert-butyl-3-(furan-2-ylmethyl)thiourea
SMILESCC(C)(C)NC(=S)NCc1ccco1
InChIInChI=1S/C10H16N2OS/c1-10(2,3)12-9(14)11-7-8-5-4-6-13-8/h4-6H,7H2,1-3H3,(H2,11,12,14)
InChIKeyGLYAQCBBYVHRKA-UHFFFAOYSA-N
XLogP2.04
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-3-furfuryl-2-thiourea
CID 4604028
3-Amino-1-((furan-2-yl)methyl)thiourea
CID 722972
N,N,N-Trimethyl-2-furanmethanaminium
CID 10938
5-(2-Furylmethyl)-1,3,5-triazinane-2-thione
CID 929663
[(Furan-2-yl)methyl]urea
CID 587724
1-Furfuryl-3-phenyl-2-thiourea
CID 689750
1,3-(Difurfuryl)thiourea
CID 3034210
N-Methylfurfurylamine
CID 78492
N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 2958187
1,5-Bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
CID 951189
N1-(2-Furylmethyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 2725444
[(Furan-2-yl)methyl]thiourea
CID 717699

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-tert-butyl-3-(furan-2-ylmethyl)thiourea (CID 2900989) is 1-tert-butyl-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(furan-2-ylmethyl)thiourea is CC(C)(C)NC(=S)NCc1ccco1.
What is the InChIKey of 1-tert-butyl-3-(furan-2-ylmethyl)thiourea?
The InChIKey is GLYAQCBBYVHRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-10(2,3)12-9(14)11-7-8-5-4-6-13-8/h4-6H,7H2,1-3H3,(H2,11,12,14).
What are the key properties of 1-tert-butyl-3-(furan-2-ylmethyl)thiourea?
1-tert-butyl-3-(furan-2-ylmethyl)thiourea has a molecular weight of 212.32 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 2900989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).