2-[(4-bromophenyl)carbamothioylamino]-2-phenyl-N-(4-pyrrolidin-1-yliminocyclohexa-1,5-dien-1-yl)acetamide

C25H26BrN5OS — CID 86606467

IUPAC2-[(4-bromophenyl)carbamothioylamino]-2-phenyl-N-(4-pyrrolidin-1-yliminocyclohexa-1,5-dien-1-yl)acetamide
SMILESO=C(NC1=CCC(=NN2CCCC2)C=C1)C(NC(=S)Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C25H26BrN5OS/c26-19-8-10-21(11-9-19)28-25(33)29-23(18-6-2-1-3-7-18)24(32)27-20-12-14-22(15-13-20)30-31-16-4-5-17-31/h1-3,6-14,23H,4-5,15-17H2,(H,27,32)(H2,28,29,33)
InChIKeyIAJXDFLZCCAURD-UHFFFAOYSA-N
MW524.49 g/mol
LogP4.89
Rot. Bonds6

About 2-[(4-bromophenyl)carbamothioylamino]-2-phenyl-N-(4-pyrrolidin-1-yliminocyclohexa-1,5-dien-1-yl)acetamide

2-[(4-bromophenyl)carbamothioylamino]-2-phenyl-N-(4-pyrrolidin-1-yliminocyclohexa-1,5-dien-1-yl)acetamide (PubChem CID 86606467) has the molecular formula C25H26BrN5OS and a molecular weight of 524.49 g/mol. Its IUPAC name is 2-[(4-bromophenyl)carbamothioylamino]-2-phenyl-N-(4-pyrrolidin-1-yliminocyclohexa-1,5-dien-1-yl)acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)carbamothioylamino]-2-phenyl-N-(4-pyrrolidin-1-yliminocyclohexa-1,5-dien-1-yl)acetamide
PubChem CID86606467
Molecular FormulaC25H26BrN5OS
Molecular Weight524.49 g/mol
Exact Mass523.10
IUPAC Name2-[(4-bromophenyl)carbamothioylamino]-2-phenyl-N-(4-pyrrolidin-1-yliminocyclohexa-1,5-dien-1-yl)acetamide
SMILESO=C(NC1=CCC(=NN2CCCC2)C=C1)C(NC(=S)Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C25H26BrN5OS/c26-19-8-10-21(11-9-19)28-25(33)29-23(18-6-2-1-3-7-18)24(32)27-20-12-14-22(15-13-20)30-31-16-4-5-17-31/h1-3,6-14,23H,4-5,15-17H2,(H,27,32)(H2,28,29,33)
InChIKeyIAJXDFLZCCAURD-UHFFFAOYSA-N
XLogP4.89
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)carbamoylamino]-N-[4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide
CID 68696137
2-[(4-bromophenyl)carbamoylamino]-2-phenylacetic acid
CID 61189471
(2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid
CID 119028557
(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid
CID 175604373
1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
CID 5002179
1-(4-bromophenyl)-3-(2-hydroxy-1-phenylethyl)urea
CID 71655407
1-(4-bromophenyl)-3-(4-phenyldiazenylphenyl)thiourea
CID 5048508
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 11754720
N-[(1R)-1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-phenylacetamide
CID 2303100
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 21088813
methyl (2S)-2-(4-bromophenyl)-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]acetate
CID 52909656
2-anilino-N-(4-bromophenyl)-2-sulfanylideneacetamide
CID 717412

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)carbamothioylamino]-2-phenyl-N-(4-pyrrolidin-1-yliminocyclohexa-1,5-dien-1-yl)acetamide?
The IUPAC name of 2-[(4-bromophenyl)carbamothioylamino]-2-phenyl-N-(4-pyrrolidin-1-yliminocyclohexa-1,5-dien-1-yl)acetamide (CID 86606467) is 2-[(4-bromophenyl)carbamothioylamino]-2-phenyl-N-(4-pyrrolidin-1-yliminocyclohexa-1,5-dien-1-yl)acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)carbamothioylamino]-2-phenyl-N-(4-pyrrolidin-1-yliminocyclohexa-1,5-dien-1-yl)acetamide?
The canonical SMILES for 2-[(4-bromophenyl)carbamothioylamino]-2-phenyl-N-(4-pyrrolidin-1-yliminocyclohexa-1,5-dien-1-yl)acetamide is O=C(NC1=CCC(=NN2CCCC2)C=C1)C(NC(=S)Nc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 2-[(4-bromophenyl)carbamothioylamino]-2-phenyl-N-(4-pyrrolidin-1-yliminocyclohexa-1,5-dien-1-yl)acetamide?
The InChIKey is IAJXDFLZCCAURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5OS/c26-19-8-10-21(11-9-19)28-25(33)29-23(18-6-2-1-3-7-18)24(32)27-20-12-14-22(15-13-20)30-31-16-4-5-17-31/h1-3,6-14,23H,4-5,15-17H2,(H,27,32)(H2,28,29,33).
What are the key properties of 2-[(4-bromophenyl)carbamothioylamino]-2-phenyl-N-(4-pyrrolidin-1-yliminocyclohexa-1,5-dien-1-yl)acetamide?
2-[(4-bromophenyl)carbamothioylamino]-2-phenyl-N-(4-pyrrolidin-1-yliminocyclohexa-1,5-dien-1-yl)acetamide has a molecular weight of 524.49 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)carbamothioylamino]-2-phenyl-N-(4-pyrrolidin-1-yliminocyclohexa-1,5-dien-1-yl)acetamide is sourced from PubChem (CID 86606467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).