[(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea

C14H10BrF2N3S — CID 46232969

IUPAC[(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea
SMILESNC(=S)N/N=C(/c1cccc(Br)c1)c1c(F)cccc1F
InChIInChI=1S/C14H10BrF2N3S/c15-9-4-1-3-8(7-9)13(19-20-14(18)21)12-10(16)5-2-6-11(12)17/h1-7H,(H3,18,20,21)/b19-13-
InChIKeyBSLHGVXHIOPZFK-UYRXBGFRSA-N
MW370.22 g/mol
LogP3.31
Rot. Bonds3

About [(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea

[(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea (PubChem CID 46232969) has the molecular formula C14H10BrF2N3S and a molecular weight of 370.22 g/mol. Its IUPAC name is [(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea
PubChem CID46232969
Molecular FormulaC14H10BrF2N3S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name[(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea
SMILESNC(=S)N/N=C(/c1cccc(Br)c1)c1c(F)cccc1F
InChIInChI=1S/C14H10BrF2N3S/c15-9-4-1-3-8(7-9)13(19-20-14(18)21)12-10(16)5-2-6-11(12)17/h1-7H,(H3,18,20,21)/b19-13-
InChIKeyBSLHGVXHIOPZFK-UYRXBGFRSA-N
XLogP3.31
TPSA50.41 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 ≤ 53.31
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'}

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Related Compounds

[(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea
CID 46232850
[[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea
CID 74411432
[(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea
CID 52941092
[[(3,4-dibromophenyl)-(3,5-dibromophenyl)methylidene]amino]thiourea
CID 74411431
[[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane
CID 158634364
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054
N'-amino-3-bromobenzenecarboximidamide
CID 83534045
[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 78165247
1-[[2,3-bis[bis(3-bromophenyl)methylidene]cyclopropylidene]-(3-bromophenyl)methyl]-3-bromobenzene
CID 15456668
2-(4-bromo-2-chloroanilino)-6-fluorobenzenecarbothioamide
CID 79513515
2-(4-bromo-2-methylanilino)-6-fluorobenzenecarbothioamide
CID 79512650
[[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea
CID 3958079

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea?
The IUPAC name of [(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea (CID 46232969) is [(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea?
The canonical SMILES for [(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea is NC(=S)N/N=C(/c1cccc(Br)c1)c1c(F)cccc1F.
What is the InChIKey of [(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea?
The InChIKey is BSLHGVXHIOPZFK-UYRXBGFRSA-N. The full InChI is InChI=1S/C14H10BrF2N3S/c15-9-4-1-3-8(7-9)13(19-20-14(18)21)12-10(16)5-2-6-11(12)17/h1-7H,(H3,18,20,21)/b19-13-.
What are the key properties of [(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea?
[(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea has a molecular weight of 370.22 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(3-bromophenyl)-(2,6-difluorophenyl)methylidene]amino]thiourea is sourced from PubChem (CID 46232969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).