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

C21H26BrN3S — CID 125047887

IUPAC1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
SMILESC[C@H]1CCCN(c2ccc([C@H](C)NC(=S)Nc3cccc(Br)c3)cc2)C1
InChIInChI=1S/C21H26BrN3S/c1-15-5-4-12-25(14-15)20-10-8-17(9-11-20)16(2)23-21(26)24-19-7-3-6-18(22)13-19/h3,6-11,13,15-16H,4-5,12,14H2,1-2H3,(H2,23,24,26)/t15-,16-/m0/s1
InChIKeyDOOOULMMVZWMPQ-HOTGVXAUSA-N
MW432.43 g/mol
LogP5.73
Rot. Bonds4

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

1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea (PubChem CID 125047887) has the molecular formula C21H26BrN3S and a molecular weight of 432.43 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
PubChem CID125047887
Molecular FormulaC21H26BrN3S
Molecular Weight432.43 g/mol
Exact Mass431.10
IUPAC Name1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
SMILESC[C@H]1CCCN(c2ccc([C@H](C)NC(=S)Nc3cccc(Br)c3)cc2)C1
InChIInChI=1S/C21H26BrN3S/c1-15-5-4-12-25(14-15)20-10-8-17(9-11-20)16(2)23-21(26)24-19-7-3-6-18(22)13-19/h3,6-11,13,15-16H,4-5,12,14H2,1-2H3,(H2,23,24,26)/t15-,16-/m0/s1
InChIKeyDOOOULMMVZWMPQ-HOTGVXAUSA-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-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712231
1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125048200
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100716581
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100716782
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125048165
1-(4-bromo-3-chlorophenyl)-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 133155060
1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125049107
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100716350
1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100717504
1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100716721
methyl 2-chloro-5-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethylcarbamothioylamino]benzoate
CID 133155064
2-(3-bromophenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125058838

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea (CID 125047887) is 1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea is C[C@H]1CCCN(c2ccc([C@H](C)NC(=S)Nc3cccc(Br)c3)cc2)C1.
What is the InChIKey of 1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?
The InChIKey is DOOOULMMVZWMPQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H26BrN3S/c1-15-5-4-12-25(14-15)20-10-8-17(9-11-20)16(2)23-21(26)24-19-7-3-6-18(22)13-19/h3,6-11,13,15-16H,4-5,12,14H2,1-2H3,(H2,23,24,26)/t15-,16-/m0/s1.
What are the key properties of 1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?
1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-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-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea is sourced from PubChem (CID 125047887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).