1-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea

C15H14BrN3OS — CID 6868801

IUPAC1-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C15H14BrN3OS/c1-2-9-17-15(21)19-18-10-13-7-8-14(20-13)11-3-5-12(16)6-4-11/h2-8,10H,1,9H2,(H2,17,19,21)/b18-10+
InChIKeyGTHWUVQAUAWLDV-VCHYOVAHSA-N
MW364.27 g/mol
LogP3.69
Rot. Bonds5

About 1-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea

1-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 6868801) has the molecular formula C15H14BrN3OS and a molecular weight of 364.27 g/mol. Its IUPAC name is 1-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID6868801
Molecular FormulaC15H14BrN3OS
Molecular Weight364.27 g/mol
Exact Mass363.00
IUPAC Name1-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C15H14BrN3OS/c1-2-9-17-15(21)19-18-10-13-7-8-14(20-13)11-3-5-12(16)6-4-11/h2-8,10H,1,9H2,(H2,17,19,21)/b18-10+
InChIKeyGTHWUVQAUAWLDV-VCHYOVAHSA-N
XLogP3.69
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea (CID 6868801) is 1-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 1-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is GTHWUVQAUAWLDV-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H14BrN3OS/c1-2-9-17-15(21)19-18-10-13-7-8-14(20-13)11-3-5-12(16)6-4-11/h2-8,10H,1,9H2,(H2,17,19,21)/b18-10+.
What are the key properties of 1-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 364.27 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 6868801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).