1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea

C21H26BrN3S — CID 100712231

IUPAC1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
SMILESCC1CCN(c2ccc([C@@H](C)NC(=S)Nc3cccc(Br)c3)cc2)CC1
InChIInChI=1S/C21H26BrN3S/c1-15-10-12-25(13-11-15)20-8-6-17(7-9-20)16(2)23-21(26)24-19-5-3-4-18(22)14-19/h3-9,14-16H,10-13H2,1-2H3,(H2,23,24,26)/t16-/m1/s1
InChIKeyAXSNBYYFFZHSAF-MRXNPFEDSA-N
MW432.43 g/mol
LogP5.73
Rot. Bonds4

About 1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea

1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea (PubChem CID 100712231) has the molecular formula C21H26BrN3S and a molecular weight of 432.43 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
PubChem CID100712231
Molecular FormulaC21H26BrN3S
Molecular Weight432.43 g/mol
Exact Mass431.10
IUPAC Name1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
SMILESCC1CCN(c2ccc([C@@H](C)NC(=S)Nc3cccc(Br)c3)cc2)CC1
InChIInChI=1S/C21H26BrN3S/c1-15-10-12-25(13-11-15)20-8-6-17(7-9-20)16(2)23-21(26)24-19-5-3-4-18(22)14-19/h3-9,14-16H,10-13H2,1-2H3,(H2,23,24,26)/t16-/m1/s1
InChIKeyAXSNBYYFFZHSAF-MRXNPFEDSA-N
XLogP5.73
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125047887
1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 133154865
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712949
1-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-pyridin-3-ylthiourea
CID 100713266
1-(2-chlorophenyl)-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712186
1-(3-chlorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725093
1-(2,5-dimethylphenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712112
1-(2,4-dimethylphenyl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 133154810
1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125048200
1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216188
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100716581
methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate
CID 100712689

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea (CID 100712231) is 1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea is CC1CCN(c2ccc([C@@H](C)NC(=S)Nc3cccc(Br)c3)cc2)CC1.
What is the InChIKey of 1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea?
The InChIKey is AXSNBYYFFZHSAF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26BrN3S/c1-15-10-12-25(13-11-15)20-8-6-17(7-9-20)16(2)23-21(26)24-19-5-3-4-18(22)14-19/h3-9,14-16H,10-13H2,1-2H3,(H2,23,24,26)/t16-/m1/s1.
What are the key properties of 1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea?
1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea has a molecular weight of 432.43 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea is sourced from PubChem (CID 100712231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).