1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea

C21H27BrN4S — CID 5002179

IUPAC1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
SMILESCC(NC(=S)Nc1ccc(Br)cc1)C(c1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C21H27BrN4S/c1-16(23-21(27)24-19-10-8-18(22)9-11-19)20(17-6-4-3-5-7-17)26-14-12-25(2)13-15-26/h3-11,16,20H,12-15H2,1-2H3,(H2,23,24,27)
InChIKeyBBNVNNBGIQAVNB-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.11
Rot. Bonds5

About 1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea

1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea (PubChem CID 5002179) has the molecular formula C21H27BrN4S and a molecular weight of 447.45 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
PubChem CID5002179
Molecular FormulaC21H27BrN4S
Molecular Weight447.45 g/mol
Exact Mass446.11
IUPAC Name1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
SMILESCC(NC(=S)Nc1ccc(Br)cc1)C(c1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C21H27BrN4S/c1-16(23-21(27)24-19-10-8-18(22)9-11-19)20(17-6-4-3-5-7-17)26-14-12-25(2)13-15-26/h3-11,16,20H,12-15H2,1-2H3,(H2,23,24,27)
InChIKeyBBNVNNBGIQAVNB-UHFFFAOYSA-N
XLogP4.11
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]-3-(4-nitrophenyl)thiourea
CID 7161747
1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2049741
1-(4-chlorophenyl)-3-(1-morpholin-4-yl-1-phenylpropan-2-yl)thiourea
CID 3885285
1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149814
1-(4-bromophenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30621595
1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30889189
1-(3-methylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656574
1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656530
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 16806617
1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656601
4-(4-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 18581210

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea (CID 5002179) is 1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea is CC(NC(=S)Nc1ccc(Br)cc1)C(c1ccccc1)N1CCN(C)CC1.
What is the InChIKey of 1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea?
The InChIKey is BBNVNNBGIQAVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4S/c1-16(23-21(27)24-19-10-8-18(22)9-11-19)20(17-6-4-3-5-7-17)26-14-12-25(2)13-15-26/h3-11,16,20H,12-15H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea?
1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea has a molecular weight of 447.45 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea is sourced from PubChem (CID 5002179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).