1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea

C17H26BrN3S — CID 125048481

IUPAC1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
SMILESCc1cc(NC(=S)NCCCN2CCC[C@H](C)C2)ccc1Br
InChIInChI=1S/C17H26BrN3S/c1-13-5-3-9-21(12-13)10-4-8-19-17(22)20-15-6-7-16(18)14(2)11-15/h6-7,11,13H,3-5,8-10,12H2,1-2H3,(H2,19,20,22)/t13-/m0/s1
InChIKeyNHIWLKWIWLRYSQ-ZDUSSCGKSA-N
MW384.39 g/mol
LogP4.17
Rot. Bonds5

About 1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea

1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea (PubChem CID 125048481) has the molecular formula C17H26BrN3S and a molecular weight of 384.39 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
PubChem CID125048481
Molecular FormulaC17H26BrN3S
Molecular Weight384.39 g/mol
Exact Mass383.10
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
SMILESCc1cc(NC(=S)NCCCN2CCC[C@H](C)C2)ccc1Br
InChIInChI=1S/C17H26BrN3S/c1-13-5-3-9-21(12-13)10-4-8-19-17(22)20-15-6-7-16(18)14(2)11-15/h6-7,11,13H,3-5,8-10,12H2,1-2H3,(H2,19,20,22)/t13-/m0/s1
InChIKeyNHIWLKWIWLRYSQ-ZDUSSCGKSA-N
XLogP4.17
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 100616502
1-(3-chloro-4-fluorophenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 133216819
1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739204
1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 133216801
1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100738954
1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739088
ethyl 2-chloro-5-[3-(3-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216839
N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide
CID 100739628
ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate
CID 100739477
1-(2,6-difluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739285
1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 100631402
1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea
CID 51961645

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea (CID 125048481) is 1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea is Cc1cc(NC(=S)NCCCN2CCC[C@H](C)C2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea?
The InChIKey is NHIWLKWIWLRYSQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26BrN3S/c1-13-5-3-9-21(12-13)10-4-8-19-17(22)20-15-6-7-16(18)14(2)11-15/h6-7,11,13H,3-5,8-10,12H2,1-2H3,(H2,19,20,22)/t13-/m0/s1.
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea?
1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea has a molecular weight of 384.39 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea is sourced from PubChem (CID 125048481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).