1-butyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea

C11H17N3O2S — CID 4081605

IUPAC1-butyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1ccoc1C
InChIInChI=1S/C11H17N3O2S/c1-3-4-6-12-11(17)14-13-10(15)9-5-7-16-8(9)2/h5,7H,3-4,6H2,1-2H3,(H,13,15)(H2,12,14,17)
InChIKeyBHGDZHMBIYBJAO-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.50
Rot. Bonds4

About 1-butyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea

1-butyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea (PubChem CID 4081605) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-butyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea
PubChem CID4081605
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name1-butyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1ccoc1C
InChIInChI=1S/C11H17N3O2S/c1-3-4-6-12-11(17)14-13-10(15)9-5-7-16-8(9)2/h5,7H,3-4,6H2,1-2H3,(H,13,15)(H2,12,14,17)
InChIKeyBHGDZHMBIYBJAO-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
The IUPAC name of 1-butyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea (CID 4081605) is 1-butyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-butyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-butyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea is CCCCNC(=S)NNC(=O)c1ccoc1C.
What is the InChIKey of 1-butyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
The InChIKey is BHGDZHMBIYBJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-3-4-6-12-11(17)14-13-10(15)9-5-7-16-8(9)2/h5,7H,3-4,6H2,1-2H3,(H,13,15)(H2,12,14,17).
What are the key properties of 1-butyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
1-butyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea has a molecular weight of 255.34 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea is sourced from PubChem (CID 4081605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).