1-(4-bromo-3-chlorophenyl)-3-(1-methylpiperidin-4-yl)thiourea

C13H17BrClN3S — CID 100754869

IUPAC1-(4-bromo-3-chlorophenyl)-3-(1-methylpiperidin-4-yl)thiourea
SMILESCN1CCC(NC(=S)Nc2ccc(Br)c(Cl)c2)CC1
InChIInChI=1S/C13H17BrClN3S/c1-18-6-4-9(5-7-18)16-13(19)17-10-2-3-11(14)12(15)8-10/h2-3,8-9H,4-7H2,1H3,(H2,16,17,19)
InChIKeyJURWXILTRCXAJA-UHFFFAOYSA-N
MW362.72 g/mol
LogP3.48
Rot. Bonds2

About 1-(4-bromo-3-chlorophenyl)-3-(1-methylpiperidin-4-yl)thiourea

1-(4-bromo-3-chlorophenyl)-3-(1-methylpiperidin-4-yl)thiourea (PubChem CID 100754869) has the molecular formula C13H17BrClN3S and a molecular weight of 362.72 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-(1-methylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-(1-methylpiperidin-4-yl)thiourea
PubChem CID100754869
Molecular FormulaC13H17BrClN3S
Molecular Weight362.72 g/mol
Exact Mass361.00
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-(1-methylpiperidin-4-yl)thiourea
SMILESCN1CCC(NC(=S)Nc2ccc(Br)c(Cl)c2)CC1
InChIInChI=1S/C13H17BrClN3S/c1-18-6-4-9(5-7-18)16-13(19)17-10-2-3-11(14)12(15)8-10/h2-3,8-9H,4-7H2,1H3,(H2,16,17,19)
InChIKeyJURWXILTRCXAJA-UHFFFAOYSA-N
XLogP3.48
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.72
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-methylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 110866440
1-(3-chloro-4-methylsulfanylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 71864855
N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954823
1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea
CID 87655575
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
1-(4-bromo-3-chlorophenyl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686441
1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396
1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea
CID 100581419
1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100754975
N-(4-bromo-3-chlorophenyl)piperidine-1-carbothioamide
CID 2725349
1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 8669353
1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea
CID 100754936

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-(1-methylpiperidin-4-yl)thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-(1-methylpiperidin-4-yl)thiourea (CID 100754869) is 1-(4-bromo-3-chlorophenyl)-3-(1-methylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-(1-methylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-(1-methylpiperidin-4-yl)thiourea is CN1CCC(NC(=S)Nc2ccc(Br)c(Cl)c2)CC1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-(1-methylpiperidin-4-yl)thiourea?
The InChIKey is JURWXILTRCXAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN3S/c1-18-6-4-9(5-7-18)16-13(19)17-10-2-3-11(14)12(15)8-10/h2-3,8-9H,4-7H2,1H3,(H2,16,17,19).
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-(1-methylpiperidin-4-yl)thiourea?
1-(4-bromo-3-chlorophenyl)-3-(1-methylpiperidin-4-yl)thiourea has a molecular weight of 362.72 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-(1-methylpiperidin-4-yl)thiourea is sourced from PubChem (CID 100754869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).