1-[(E)-(3-bromophenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea

C14H10BrF2N3S — CID 6902263

IUPAC1-[(E)-(3-bromophenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2cccc(Br)c2)c(F)c1
InChIInChI=1S/C14H10BrF2N3S/c15-10-3-1-2-9(6-10)8-18-20-14(21)19-13-5-4-11(16)7-12(13)17/h1-8H,(H2,19,20,21)/b18-8+
InChIKeyQKFVJCKTJYUPAW-QGMBQPNBSA-N
MW370.22 g/mol
LogP4.05
Rot. Bonds3

About 1-[(E)-(3-bromophenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea

1-[(E)-(3-bromophenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea (PubChem CID 6902263) has the molecular formula C14H10BrF2N3S and a molecular weight of 370.22 g/mol. Its IUPAC name is 1-[(E)-(3-bromophenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3-bromophenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea
PubChem CID6902263
Molecular FormulaC14H10BrF2N3S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name1-[(E)-(3-bromophenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2cccc(Br)c2)c(F)c1
InChIInChI=1S/C14H10BrF2N3S/c15-10-3-1-2-9(6-10)8-18-20-14(21)19-13-5-4-11(16)7-12(13)17/h1-8H,(H2,19,20,21)/b18-8+
InChIKeyQKFVJCKTJYUPAW-QGMBQPNBSA-N
XLogP4.05
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze 1-[(E)-(3-bromophenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-bromophenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-[(E)-(3-bromophenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea (CID 6902263) is 1-[(E)-(3-bromophenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-[(E)-(3-bromophenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-[(E)-(3-bromophenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea is Fc1ccc(NC(=S)N/N=C/c2cccc(Br)c2)c(F)c1.
What is the InChIKey of 1-[(E)-(3-bromophenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea?
The InChIKey is QKFVJCKTJYUPAW-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H10BrF2N3S/c15-10-3-1-2-9(6-10)8-18-20-14(21)19-13-5-4-11(16)7-12(13)17/h1-8H,(H2,19,20,21)/b18-8+.
What are the key properties of 1-[(E)-(3-bromophenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea?
1-[(E)-(3-bromophenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea has a molecular weight of 370.22 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-bromophenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 6902263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).