2-bromo-1-pyridin-4-ylethanone;N-(4-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;(4-methoxyphenyl)thiourea

C30H29BrN6O3S2 — CID 160587223

IUPAC2-bromo-1-pyridin-4-ylethanone;N-(4-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(N)=S)cc1.COc1ccc(Nc2nc(-c3ccncc3)cs2)cc1.O=C(CBr)c1ccncc1
InChIInChI=1S/C15H13N3OS.C8H10N2OS.C7H6BrNO/c1-19-13-4-2-12(3-5-13)17-15-18-14(10-20-15)11-6-8-16-9-7-11;1-11-7-4-2-6(3-5-7)10-8(9)12;8-5-7(10)6-1-3-9-4-2-6/h2-10H,1H3,(H,17,18);2-5H,1H3,(H3,9,10,12);1-4H,5H2
InChIKeyRCNWWXORKBGRBK-UHFFFAOYSA-N
MW665.64 g/mol
LogP6.97
Rot. Bonds8

About 2-bromo-1-pyridin-4-ylethanone;N-(4-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;(4-methoxyphenyl)thiourea

2-bromo-1-pyridin-4-ylethanone;N-(4-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;(4-methoxyphenyl)thiourea (PubChem CID 160587223) has the molecular formula C30H29BrN6O3S2 and a molecular weight of 665.64 g/mol. Its IUPAC name is 2-bromo-1-pyridin-4-ylethanone;N-(4-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name2-bromo-1-pyridin-4-ylethanone;N-(4-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;(4-methoxyphenyl)thiourea
PubChem CID160587223
Molecular FormulaC30H29BrN6O3S2
Molecular Weight665.64 g/mol
Exact Mass664.09
IUPAC Name2-bromo-1-pyridin-4-ylethanone;N-(4-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(N)=S)cc1.COc1ccc(Nc2nc(-c3ccncc3)cs2)cc1.O=C(CBr)c1ccncc1
InChIInChI=1S/C15H13N3OS.C8H10N2OS.C7H6BrNO/c1-19-13-4-2-12(3-5-13)17-15-18-14(10-20-15)11-6-8-16-9-7-11;1-11-7-4-2-6(3-5-7)10-8(9)12;8-5-7(10)6-1-3-9-4-2-6/h2-10H,1H3,(H,17,18);2-5H,1H3,(H3,9,10,12);1-4H,5H2
InChIKeyRCNWWXORKBGRBK-UHFFFAOYSA-N
XLogP6.97
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.64
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
2-(3-methoxyphenoxy)-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 110492871
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783695
N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492822
4-tert-butyl-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492839
4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate
CID 3513785
3-methyl-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]but-2-enamide
CID 110492935
N-[[4-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 9343440
ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide
CID 160990265
N-[3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]acetamide
CID 84565354
4-(4-fluorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 4093037
4-methoxy-N-[4-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 5178891

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-pyridin-4-ylethanone;N-(4-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;(4-methoxyphenyl)thiourea?
The IUPAC name of 2-bromo-1-pyridin-4-ylethanone;N-(4-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;(4-methoxyphenyl)thiourea (CID 160587223) is 2-bromo-1-pyridin-4-ylethanone;N-(4-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;(4-methoxyphenyl)thiourea.
What is the SMILES notation for 2-bromo-1-pyridin-4-ylethanone;N-(4-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;(4-methoxyphenyl)thiourea?
The canonical SMILES for 2-bromo-1-pyridin-4-ylethanone;N-(4-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;(4-methoxyphenyl)thiourea is COc1ccc(NC(N)=S)cc1.COc1ccc(Nc2nc(-c3ccncc3)cs2)cc1.O=C(CBr)c1ccncc1.
What is the InChIKey of 2-bromo-1-pyridin-4-ylethanone;N-(4-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;(4-methoxyphenyl)thiourea?
The InChIKey is RCNWWXORKBGRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS.C8H10N2OS.C7H6BrNO/c1-19-13-4-2-12(3-5-13)17-15-18-14(10-20-15)11-6-8-16-9-7-11;1-11-7-4-2-6(3-5-7)10-8(9)12;8-5-7(10)6-1-3-9-4-2-6/h2-10H,1H3,(H,17,18);2-5H,1H3,(H3,9,10,12);1-4H,5H2.
What are the key properties of 2-bromo-1-pyridin-4-ylethanone;N-(4-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;(4-methoxyphenyl)thiourea?
2-bromo-1-pyridin-4-ylethanone;N-(4-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;(4-methoxyphenyl)thiourea has a molecular weight of 665.64 g/mol, XLogP of 6.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-pyridin-4-ylethanone;N-(4-methoxyphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;(4-methoxyphenyl)thiourea is sourced from PubChem (CID 160587223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).