aniline;2-bromo-1-pyridin-4-ylethanone;2-phenylethanethioamide;N-phenyl-4-pyridin-4-yl-1,3-thiazol-2-amine;1-pyridin-4-ylethanone

C42H40BrN7O2S2 — CID 158312088

IUPACaniline;2-bromo-1-pyridin-4-ylethanone;2-phenylethanethioamide;N-phenyl-4-pyridin-4-yl-1,3-thiazol-2-amine;1-pyridin-4-ylethanone
SMILESCC(=O)c1ccncc1.NC(=S)Cc1ccccc1.Nc1ccccc1.O=C(CBr)c1ccncc1.c1ccc(Nc2nc(-c3ccncc3)cs2)cc1
InChIInChI=1S/C14H11N3S.C8H9NS.C7H6BrNO.C7H7NO.C6H7N/c1-2-4-12(5-3-1)16-14-17-13(10-18-14)11-6-8-15-9-7-11;9-8(10)6-7-4-2-1-3-5-7;8-5-7(10)6-1-3-9-4-2-6;1-6(9)7-2-4-8-5-3-7;7-6-4-2-1-3-5-6/h1-10H,(H,16,17);1-5H,6H2,(H2,9,10);1-4H,5H2;2-5H,1H3;1-5H,7H2
InChIKeyGNULZVXJXOPBTE-UHFFFAOYSA-N
MW818.87 g/mol
LogP9.68
Rot. Bonds8

About aniline;2-bromo-1-pyridin-4-ylethanone;2-phenylethanethioamide;N-phenyl-4-pyridin-4-yl-1,3-thiazol-2-amine;1-pyridin-4-ylethanone

aniline;2-bromo-1-pyridin-4-ylethanone;2-phenylethanethioamide;N-phenyl-4-pyridin-4-yl-1,3-thiazol-2-amine;1-pyridin-4-ylethanone (PubChem CID 158312088) has the molecular formula C42H40BrN7O2S2 and a molecular weight of 818.87 g/mol. Its IUPAC name is aniline;2-bromo-1-pyridin-4-ylethanone;2-phenylethanethioamide;N-phenyl-4-pyridin-4-yl-1,3-thiazol-2-amine;1-pyridin-4-ylethanone.

Molecular Properties

Compound Nameaniline;2-bromo-1-pyridin-4-ylethanone;2-phenylethanethioamide;N-phenyl-4-pyridin-4-yl-1,3-thiazol-2-amine;1-pyridin-4-ylethanone
PubChem CID158312088
Molecular FormulaC42H40BrN7O2S2
Molecular Weight818.87 g/mol
Exact Mass817.19
IUPAC Nameaniline;2-bromo-1-pyridin-4-ylethanone;2-phenylethanethioamide;N-phenyl-4-pyridin-4-yl-1,3-thiazol-2-amine;1-pyridin-4-ylethanone
SMILESCC(=O)c1ccncc1.NC(=S)Cc1ccccc1.Nc1ccccc1.O=C(CBr)c1ccncc1.c1ccc(Nc2nc(-c3ccncc3)cs2)cc1
InChIInChI=1S/C14H11N3S.C8H9NS.C7H6BrNO.C7H7NO.C6H7N/c1-2-4-12(5-3-1)16-14-17-13(10-18-14)11-6-8-15-9-7-11;9-8(10)6-7-4-2-1-3-5-7;8-5-7(10)6-1-3-9-4-2-6;1-6(9)7-2-4-8-5-3-7;7-6-4-2-1-3-5-6/h1-10H,(H,16,17);1-5H,6H2,(H2,9,10);1-4H,5H2;2-5H,1H3;1-5H,7H2
InChIKeyGNULZVXJXOPBTE-UHFFFAOYSA-N
XLogP9.68
TPSA149.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.87
LogP ≤ 59.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-pyridin-4-ylethanone;N-(4-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;(4-methoxyphenyl)thiourea
CID 160587223
2-bromo-1-phenylethanone;methane;4-phenyl-1,3-thiazol-2-amine;thiourea
CID 160546403
1-[4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 82028259
4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide
CID 53346790
2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide
CID 162156898
N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492822
3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide
CID 142684609
1-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 84564238
1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 84564240
N-[3-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 84564808
1-[4-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231442
N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine
CID 158527700

Frequently Asked Questions

What is the IUPAC name of aniline;2-bromo-1-pyridin-4-ylethanone;2-phenylethanethioamide;N-phenyl-4-pyridin-4-yl-1,3-thiazol-2-amine;1-pyridin-4-ylethanone?
The IUPAC name of aniline;2-bromo-1-pyridin-4-ylethanone;2-phenylethanethioamide;N-phenyl-4-pyridin-4-yl-1,3-thiazol-2-amine;1-pyridin-4-ylethanone (CID 158312088) is aniline;2-bromo-1-pyridin-4-ylethanone;2-phenylethanethioamide;N-phenyl-4-pyridin-4-yl-1,3-thiazol-2-amine;1-pyridin-4-ylethanone.
What is the SMILES notation for aniline;2-bromo-1-pyridin-4-ylethanone;2-phenylethanethioamide;N-phenyl-4-pyridin-4-yl-1,3-thiazol-2-amine;1-pyridin-4-ylethanone?
The canonical SMILES for aniline;2-bromo-1-pyridin-4-ylethanone;2-phenylethanethioamide;N-phenyl-4-pyridin-4-yl-1,3-thiazol-2-amine;1-pyridin-4-ylethanone is CC(=O)c1ccncc1.NC(=S)Cc1ccccc1.Nc1ccccc1.O=C(CBr)c1ccncc1.c1ccc(Nc2nc(-c3ccncc3)cs2)cc1.
What is the InChIKey of aniline;2-bromo-1-pyridin-4-ylethanone;2-phenylethanethioamide;N-phenyl-4-pyridin-4-yl-1,3-thiazol-2-amine;1-pyridin-4-ylethanone?
The InChIKey is GNULZVXJXOPBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S.C8H9NS.C7H6BrNO.C7H7NO.C6H7N/c1-2-4-12(5-3-1)16-14-17-13(10-18-14)11-6-8-15-9-7-11;9-8(10)6-7-4-2-1-3-5-7;8-5-7(10)6-1-3-9-4-2-6;1-6(9)7-2-4-8-5-3-7;7-6-4-2-1-3-5-6/h1-10H,(H,16,17);1-5H,6H2,(H2,9,10);1-4H,5H2;2-5H,1H3;1-5H,7H2.
What are the key properties of aniline;2-bromo-1-pyridin-4-ylethanone;2-phenylethanethioamide;N-phenyl-4-pyridin-4-yl-1,3-thiazol-2-amine;1-pyridin-4-ylethanone?
aniline;2-bromo-1-pyridin-4-ylethanone;2-phenylethanethioamide;N-phenyl-4-pyridin-4-yl-1,3-thiazol-2-amine;1-pyridin-4-ylethanone has a molecular weight of 818.87 g/mol, XLogP of 9.68, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;2-bromo-1-pyridin-4-ylethanone;2-phenylethanethioamide;N-phenyl-4-pyridin-4-yl-1,3-thiazol-2-amine;1-pyridin-4-ylethanone is sourced from PubChem (CID 158312088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).