[4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carbonyl]phenyl]thiourea

C23H23BrN4OS2 — CID 3723790

IUPAC[4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carbonyl]phenyl]thiourea
SMILESCc1sc(C2CCN(C(=O)c3ccc(NC(N)=S)cc3)CC2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C23H23BrN4OS2/c1-14-20(15-2-6-18(24)7-3-15)27-21(31-14)16-10-12-28(13-11-16)22(29)17-4-8-19(9-5-17)26-23(25)30/h2-9,16H,10-13H2,1H3,(H3,25,26,30)
InChIKeyAEVUTLZYBQXHGP-UHFFFAOYSA-N
MW515.50 g/mol
LogP5.56
Rot. Bonds4

About [4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carbonyl]phenyl]thiourea

[4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carbonyl]phenyl]thiourea (PubChem CID 3723790) has the molecular formula C23H23BrN4OS2 and a molecular weight of 515.50 g/mol. Its IUPAC name is [4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carbonyl]phenyl]thiourea.

Molecular Properties

Compound Name[4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carbonyl]phenyl]thiourea
PubChem CID3723790
Molecular FormulaC23H23BrN4OS2
Molecular Weight515.50 g/mol
Exact Mass514.05
IUPAC Name[4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carbonyl]phenyl]thiourea
SMILESCc1sc(C2CCN(C(=O)c3ccc(NC(N)=S)cc3)CC2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C23H23BrN4OS2/c1-14-20(15-2-6-18(24)7-3-15)27-21(31-14)16-10-12-28(13-11-16)22(29)17-4-8-19(9-5-17)26-23(25)30/h2-9,16H,10-13H2,1H3,(H3,25,26,30)
InChIKeyAEVUTLZYBQXHGP-UHFFFAOYSA-N
XLogP5.56
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(3-bromothiophen-2-yl)methanone
CID 3723791
[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-(5-methylsulfanylthiophen-2-yl)methanone
CID 3732677
[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(4-methylthiadiazol-5-yl)-1,3-thiazol-4-yl]methanone
CID 3729574
ethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 3752281
4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)-4-oxobut-2-enamide
CID 3729484
3-[2-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 23820641
5-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50816334
1-(4-chlorobenzoyl)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 26291713
[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea
CID 50896011
N-(4-acetamidophenyl)-1-(4-bromobenzoyl)piperidine-4-carboxamide
CID 35049074
methyl N-[4-[[1-(4-bromobenzoyl)piperidine-4-carbonyl]amino]phenyl]carbamate
CID 55804770
2-(4-bromoanilino)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54811108

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carbonyl]phenyl]thiourea?
The IUPAC name of [4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carbonyl]phenyl]thiourea (CID 3723790) is [4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carbonyl]phenyl]thiourea.
What is the SMILES notation for [4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carbonyl]phenyl]thiourea?
The canonical SMILES for [4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carbonyl]phenyl]thiourea is Cc1sc(C2CCN(C(=O)c3ccc(NC(N)=S)cc3)CC2)nc1-c1ccc(Br)cc1.
What is the InChIKey of [4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carbonyl]phenyl]thiourea?
The InChIKey is AEVUTLZYBQXHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4OS2/c1-14-20(15-2-6-18(24)7-3-15)27-21(31-14)16-10-12-28(13-11-16)22(29)17-4-8-19(9-5-17)26-23(25)30/h2-9,16H,10-13H2,1H3,(H3,25,26,30).
What are the key properties of [4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carbonyl]phenyl]thiourea?
[4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carbonyl]phenyl]thiourea has a molecular weight of 515.50 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carbonyl]phenyl]thiourea is sourced from PubChem (CID 3723790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).