1-[(5-bromothiophen-2-yl)methylideneamino]-3-phenylurea

C12H10BrN3OS — CID 769772

IUPAC1-[(5-bromothiophen-2-yl)methylideneamino]-3-phenylurea
SMILESO=C(NN=Cc1ccc(Br)s1)Nc1ccccc1
InChIInChI=1S/C12H10BrN3OS/c13-11-7-6-10(18-11)8-14-16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,15,16,17)
InChIKeyRBOAORKWIWDRTR-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.67
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)methylideneamino]-3-phenylurea

1-[(5-bromothiophen-2-yl)methylideneamino]-3-phenylurea (PubChem CID 769772) has the molecular formula C12H10BrN3OS and a molecular weight of 324.20 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methylideneamino]-3-phenylurea
PubChem CID769772
Molecular FormulaC12H10BrN3OS
Molecular Weight324.20 g/mol
Exact Mass322.97
IUPAC Name1-[(5-bromothiophen-2-yl)methylideneamino]-3-phenylurea
SMILESO=C(NN=Cc1ccc(Br)s1)Nc1ccccc1
InChIInChI=1S/C12H10BrN3OS/c13-11-7-6-10(18-11)8-14-16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,15,16,17)
InChIKeyRBOAORKWIWDRTR-UHFFFAOYSA-N
XLogP3.67
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methylideneamino]-3-phenylurea (CID 769772) is 1-[(5-bromothiophen-2-yl)methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methylideneamino]-3-phenylurea is O=C(NN=Cc1ccc(Br)s1)Nc1ccccc1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methylideneamino]-3-phenylurea?
The InChIKey is RBOAORKWIWDRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3OS/c13-11-7-6-10(18-11)8-14-16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,15,16,17).
What are the key properties of 1-[(5-bromothiophen-2-yl)methylideneamino]-3-phenylurea?
1-[(5-bromothiophen-2-yl)methylideneamino]-3-phenylurea has a molecular weight of 324.20 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methylideneamino]-3-phenylurea is sourced from PubChem (CID 769772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).