N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-2-phenylethanethioamide

C15H13BrN4S2 — CID 75541883

IUPACN-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-2-phenylethanethioamide
SMILESNC(=S)NN=C(C(=S)Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C15H13BrN4S2/c16-11-6-8-12(9-7-11)18-14(21)13(19-20-15(17)22)10-4-2-1-3-5-10/h1-9H,(H,18,21)(H3,17,20,22)
InChIKeyFGJQEQVFDSPKBY-UHFFFAOYSA-N
MW393.34 g/mol
LogP3.43
Rot. Bonds4

About N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-2-phenylethanethioamide

N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-2-phenylethanethioamide (PubChem CID 75541883) has the molecular formula C15H13BrN4S2 and a molecular weight of 393.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-2-phenylethanethioamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-2-phenylethanethioamide
PubChem CID75541883
Molecular FormulaC15H13BrN4S2
Molecular Weight393.34 g/mol
Exact Mass391.98
IUPAC NameN-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-2-phenylethanethioamide
SMILESNC(=S)NN=C(C(=S)Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C15H13BrN4S2/c16-11-6-8-12(9-7-11)18-14(21)13(19-20-15(17)22)10-4-2-1-3-5-10/h1-9H,(H,18,21)(H3,17,20,22)
InChIKeyFGJQEQVFDSPKBY-UHFFFAOYSA-N
XLogP3.43
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 53.43
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(E)-[2-(4-fluoroanilino)-1-phenyl-2-sulfanylideneethylidene]amino]urea
CID 95240440
2-anilino-N-(4-bromophenyl)-2-sulfanylideneacetamide
CID 717412
[(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea
CID 46232850
(1-phenylethylideneamino)thiourea
CID 912962
[(Z)-[(2E)-2-hydroxyimino-1-phenylethylidene]amino]thiourea
CID 139074433
[(2-hydroxyimino-1-phenylethylidene)amino]thiourea
CID 151020429
[(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea
CID 46233044
(2Z)-N-methyl-2-phenyl-2-(phenylcarbamothioylhydrazinylidene)acetamide
CID 89330128
1-(4-bromophenyl)-3-(4-phenyldiazenylphenyl)thiourea
CID 5048508
[(E)-1,2-diphenylethylideneamino]thiourea
CID 52945875
1-(4-bromophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 137250213
[(E)-1-(4-anilinophenyl)ethylideneamino]thiourea
CID 11737693

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-2-phenylethanethioamide?
The IUPAC name of N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-2-phenylethanethioamide (CID 75541883) is N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-2-phenylethanethioamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-2-phenylethanethioamide?
The canonical SMILES for N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-2-phenylethanethioamide is NC(=S)NN=C(C(=S)Nc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-2-phenylethanethioamide?
The InChIKey is FGJQEQVFDSPKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4S2/c16-11-6-8-12(9-7-11)18-14(21)13(19-20-15(17)22)10-4-2-1-3-5-10/h1-9H,(H,18,21)(H3,17,20,22).
What are the key properties of N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-2-phenylethanethioamide?
N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-2-phenylethanethioamide has a molecular weight of 393.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-2-phenylethanethioamide is sourced from PubChem (CID 75541883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).