1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-3-methylthiourea

C13H17N3O2S — CID 2823014

IUPAC1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-3-methylthiourea
SMILESCCCCC#Cc1ccc(C(=O)NNC(=S)NC)o1
InChIInChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16-13(19)14-2/h8-9H,3-5H2,1-2H3,(H,15,17)(H2,14,16,19)
InChIKeyCUKZXTKQBXLMDO-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.56
Rot. Bonds3

About 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-3-methylthiourea

1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-3-methylthiourea (PubChem CID 2823014) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-3-methylthiourea
PubChem CID2823014
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-3-methylthiourea
SMILESCCCCC#Cc1ccc(C(=O)NNC(=S)NC)o1
InChIInChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16-13(19)14-2/h8-9H,3-5H2,1-2H3,(H,15,17)(H2,14,16,19)
InChIKeyCUKZXTKQBXLMDO-UHFFFAOYSA-N
XLogP1.56
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2-(5-bromo-2-furoyl)-N-butylhydrazinecarbothioamide
CID 5108935
2-(2-furoyl)-N-(2-methyl-2-propen-1-yl)hydrazinecarbothioamide
CID 2247488
N-allyl-2-(2-furoyl)hydrazinecarbothioamide
CID 1719062
N-allyl-2-(5-bromo-2-furoyl)hydrazinecarbothioamide
CID 1767615
5-Methyl-2-furohydrazide
CID 4159250
Furan-2,5-dicarboxylic acid, dihydrazide
CID 232265
2-(2-furoyl)-N-methylhydrazinecarbothioamide
CID 698244
N',N',5-trimethylfuran-2-carbohydrazide
CID 572939
Furane-2-carbohydrazide, 5-(1-hexynyl)-
CID 600406

Frequently Asked Questions

What is the IUPAC name of 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-3-methylthiourea?
The IUPAC name of 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-3-methylthiourea (CID 2823014) is 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-3-methylthiourea?
The canonical SMILES for 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-3-methylthiourea is CCCCC#Cc1ccc(C(=O)NNC(=S)NC)o1.
What is the InChIKey of 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-3-methylthiourea?
The InChIKey is CUKZXTKQBXLMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16-13(19)14-2/h8-9H,3-5H2,1-2H3,(H,15,17)(H2,14,16,19).
What are the key properties of 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-3-methylthiourea?
1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-3-methylthiourea has a molecular weight of 279.37 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-hex-1-ynylfuran-2-carbonyl)amino]-3-methylthiourea is sourced from PubChem (CID 2823014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).