[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]thiourea

C8H11BrN4OS — CID 71437869

IUPAC[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]thiourea
SMILESCN(C)c1oc(C=NNC(N)=S)cc1Br
InChIInChI=1S/C8H11BrN4OS/c1-13(2)7-6(9)3-5(14-7)4-11-12-8(10)15/h3-4H,1-2H3,(H3,10,12,15)
InChIKeyXLSQOLRXJAVYPU-UHFFFAOYSA-N
MW291.17 g/mol
LogP1.28
Rot. Bonds3

About [[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]thiourea

[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]thiourea (PubChem CID 71437869) has the molecular formula C8H11BrN4OS and a molecular weight of 291.17 g/mol. Its IUPAC name is [[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]thiourea
PubChem CID71437869
Molecular FormulaC8H11BrN4OS
Molecular Weight291.17 g/mol
Exact Mass289.98
IUPAC Name[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]thiourea
SMILESCN(C)c1oc(C=NNC(N)=S)cc1Br
InChIInChI=1S/C8H11BrN4OS/c1-13(2)7-6(9)3-5(14-7)4-11-12-8(10)15/h3-4H,1-2H3,(H3,10,12,15)
InChIKeyXLSQOLRXJAVYPU-UHFFFAOYSA-N
XLogP1.28
TPSA66.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 90472684
N-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]-3-nitrobenzamide
CID 91991410
[(5-methylfuran-2-yl)methylideneamino]thiourea
CID 711000
[(2-bromo-4-methylphenyl)methylideneamino]thiourea
CID 168534183
[(E)-(5-chlorofuran-2-yl)methylideneamino]thiourea
CID 60723528
[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851173
[(2-bromo-5-hydroxyphenyl)methylideneamino]thiourea
CID 168534135
[(Z)-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]methylideneamino]thiourea
CID 99972923
[(Z)-[5-(4-methylphenyl)furan-2-yl]methylideneamino]thiourea
CID 5419039
N-[(4-bromo-5-methylfuran-2-yl)methylideneamino]acetamide
CID 3756517
[(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 57360365
[(3,5,6-trimethyl-1-benzofuran-2-yl)methylideneamino]thiourea
CID 4535555

Frequently Asked Questions

What is the IUPAC name of [[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]thiourea?
The IUPAC name of [[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]thiourea (CID 71437869) is [[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for [[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]thiourea is CN(C)c1oc(C=NNC(N)=S)cc1Br.
What is the InChIKey of [[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]thiourea?
The InChIKey is XLSQOLRXJAVYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4OS/c1-13(2)7-6(9)3-5(14-7)4-11-12-8(10)15/h3-4H,1-2H3,(H3,10,12,15).
What are the key properties of [[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]thiourea?
[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]thiourea has a molecular weight of 291.17 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 71437869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).