1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-methylprop-2-enyl)thiourea

C12H17N3O2S — CID 2439353

IUPAC1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NNC(=O)c1cc(C)oc1C
InChIInChI=1S/C12H17N3O2S/c1-7(2)6-13-12(18)15-14-11(16)10-5-8(3)17-9(10)4/h5H,1,6H2,2-4H3,(H,14,16)(H2,13,15,18)
InChIKeyCOCGMXVPVISZST-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.58
Rot. Bonds3

About 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-methylprop-2-enyl)thiourea

1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-methylprop-2-enyl)thiourea (PubChem CID 2439353) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-methylprop-2-enyl)thiourea
PubChem CID2439353
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NNC(=O)c1cc(C)oc1C
InChIInChI=1S/C12H17N3O2S/c1-7(2)6-13-12(18)15-14-11(16)10-5-8(3)17-9(10)4/h5H,1,6H2,2-4H3,(H,14,16)(H2,13,15,18)
InChIKeyCOCGMXVPVISZST-UHFFFAOYSA-N
XLogP1.58
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-methylprop-2-enyl)thiourea (CID 2439353) is 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)NNC(=O)c1cc(C)oc1C.
What is the InChIKey of 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is COCGMXVPVISZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-7(2)6-13-12(18)15-14-11(16)10-5-8(3)17-9(10)4/h5H,1,6H2,2-4H3,(H,14,16)(H2,13,15,18).
What are the key properties of 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-methylprop-2-enyl)thiourea?
1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 267.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 2439353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).