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

C11H17N3O2S — CID 2027767

IUPAC1-(furan-2-ylmethyl)-3-(3-methylbutanoylamino)thiourea
SMILESCC(C)CC(=O)NNC(=S)NCc1ccco1
InChIInChI=1S/C11H17N3O2S/c1-8(2)6-10(15)13-14-11(17)12-7-9-4-3-5-16-9/h3-5,8H,6-7H2,1-2H3,(H,13,15)(H2,12,14,17)
InChIKeyKNQSTQBXGNKKJE-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.32
Rot. Bonds4

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

1-(furan-2-ylmethyl)-3-(3-methylbutanoylamino)thiourea (PubChem CID 2027767) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(3-methylbutanoylamino)thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(3-methylbutanoylamino)thiourea
PubChem CID2027767
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name1-(furan-2-ylmethyl)-3-(3-methylbutanoylamino)thiourea
SMILESCC(C)CC(=O)NNC(=S)NCc1ccco1
InChIInChI=1S/C11H17N3O2S/c1-8(2)6-10(15)13-14-11(17)12-7-9-4-3-5-16-9/h3-5,8H,6-7H2,1-2H3,(H,13,15)(H2,12,14,17)
InChIKeyKNQSTQBXGNKKJE-UHFFFAOYSA-N
XLogP1.32
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-1-((furan-2-yl)methyl)thiourea
CID 722972
1,3-(Difurfuryl)thiourea
CID 3034210
[(Furan-2-yl)methyl]thiourea
CID 717699
2-(diphenylacetyl)-N-(2-furylmethyl)hydrazinecarbothioamide
CID 1842917
N-(2-furylmethyl)-2-(2-hydroxy-2-methylpropanoyl)hydrazinecarbothioamide
CID 2210524
N1-(2-furylmethyl)-2-[4-(tert-butyl)benzoyl]hydrazine-1-carbothioamide
CID 2743313
2-(2-furoyl)-N-isobutylhydrazinecarbothioamide
CID 1767443
2-(2-furoyl)-N-(2-methoxyethyl)hydrazinecarbothioamide
CID 2208072
1-Butyl-3-[[2-furanyl(oxo)methyl]amino]thiourea
CID 4071290
1-(Furan-2-carbonylamino)-3-(2-methylprop-2-enyl)thiourea
CID 2247488
1-Tert-butyl-3-furfurylurea
CID 307075
5-(2-Furylmethyl)-1-(3-methoxypropyl)-1,3,5-triazinane-2-thione
CID 1866938

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-(3-methylbutanoylamino)thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(3-methylbutanoylamino)thiourea (CID 2027767) is 1-(furan-2-ylmethyl)-3-(3-methylbutanoylamino)thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(3-methylbutanoylamino)thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(3-methylbutanoylamino)thiourea is CC(C)CC(=O)NNC(=S)NCc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(3-methylbutanoylamino)thiourea?
The InChIKey is KNQSTQBXGNKKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-8(2)6-10(15)13-14-11(17)12-7-9-4-3-5-16-9/h3-5,8H,6-7H2,1-2H3,(H,13,15)(H2,12,14,17).
What are the key properties of 1-(furan-2-ylmethyl)-3-(3-methylbutanoylamino)thiourea?
1-(furan-2-ylmethyl)-3-(3-methylbutanoylamino)thiourea has a molecular weight of 255.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(3-methylbutanoylamino)thiourea is sourced from PubChem (CID 2027767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).