1-(4-bromophenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea

C19H21BrN2S — CID 100765878

IUPAC1-(4-bromophenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea
SMILESCc1cccc(C2(NC(=S)Nc3ccc(Br)cc3)CCCC2)c1
InChIInChI=1S/C19H21BrN2S/c1-14-5-4-6-15(13-14)19(11-2-3-12-19)22-18(23)21-17-9-7-16(20)8-10-17/h4-10,13H,2-3,11-12H2,1H3,(H2,21,22,23)
InChIKeyIDIBZAHLFQPWMH-UHFFFAOYSA-N
MW389.36 g/mol
LogP5.51
Rot. Bonds3

About 1-(4-bromophenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea

1-(4-bromophenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea (PubChem CID 100765878) has the molecular formula C19H21BrN2S and a molecular weight of 389.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea
PubChem CID100765878
Molecular FormulaC19H21BrN2S
Molecular Weight389.36 g/mol
Exact Mass388.06
IUPAC Name1-(4-bromophenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea
SMILESCc1cccc(C2(NC(=S)Nc3ccc(Br)cc3)CCCC2)c1
InChIInChI=1S/C19H21BrN2S/c1-14-5-4-6-15(13-14)19(11-2-3-12-19)22-18(23)21-17-9-7-16(20)8-10-17/h4-10,13H,2-3,11-12H2,1H3,(H2,21,22,23)
InChIKeyIDIBZAHLFQPWMH-UHFFFAOYSA-N
XLogP5.51
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.36
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea
CID 100764726
1-(4-bromophenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100765866
1-[4-(cyanomethyl)phenyl]-3-[1-(3-methylphenyl)cyclopentyl]thiourea
CID 100767555
1-(3-methylphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100764603
1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea
CID 100772383
1-(4-bromophenyl)-3-(1-methylcyclohexyl)thiourea
CID 100765991
1-(3-methoxy-2-pyridinyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea
CID 100772660
1-(4-chlorophenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100765608
1-(4-methoxyphenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100766125
1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100765080
1-(3-methylphenyl)-3-(1-propan-2-ylcyclopentyl)thiourea
CID 100764659
1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]cyclopentyl]thiourea
CID 100766675

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea (CID 100765878) is 1-(4-bromophenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea is Cc1cccc(C2(NC(=S)Nc3ccc(Br)cc3)CCCC2)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea?
The InChIKey is IDIBZAHLFQPWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2S/c1-14-5-4-6-15(13-14)19(11-2-3-12-19)22-18(23)21-17-9-7-16(20)8-10-17/h4-10,13H,2-3,11-12H2,1H3,(H2,21,22,23).
What are the key properties of 1-(4-bromophenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea?
1-(4-bromophenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea has a molecular weight of 389.36 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[1-(3-methylphenyl)cyclopentyl]thiourea is sourced from PubChem (CID 100765878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).