1-cyclopentyl-3-(2,4,6-tribromophenyl)thiourea

C12H13Br3N2S — CID 116507228

IUPAC1-cyclopentyl-3-(2,4,6-tribromophenyl)thiourea
SMILESS=C(Nc1c(Br)cc(Br)cc1Br)NC1CCCC1
InChIInChI=1S/C12H13Br3N2S/c13-7-5-9(14)11(10(15)6-7)17-12(18)16-8-3-1-2-4-8/h5-6,8H,1-4H2,(H2,16,17,18)
InChIKeyRWZURSCMWQNTJC-UHFFFAOYSA-N
MW457.03 g/mol
LogP5.20
Rot. Bonds2

About 1-cyclopentyl-3-(2,4,6-tribromophenyl)thiourea

1-cyclopentyl-3-(2,4,6-tribromophenyl)thiourea (PubChem CID 116507228) has the molecular formula C12H13Br3N2S and a molecular weight of 457.03 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2,4,6-tribromophenyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-(2,4,6-tribromophenyl)thiourea
PubChem CID116507228
Molecular FormulaC12H13Br3N2S
Molecular Weight457.03 g/mol
Exact Mass453.83
IUPAC Name1-cyclopentyl-3-(2,4,6-tribromophenyl)thiourea
SMILESS=C(Nc1c(Br)cc(Br)cc1Br)NC1CCCC1
InChIInChI=1S/C12H13Br3N2S/c13-7-5-9(14)11(10(15)6-7)17-12(18)16-8-3-1-2-4-8/h5-6,8H,1-4H2,(H2,16,17,18)
InChIKeyRWZURSCMWQNTJC-UHFFFAOYSA-N
XLogP5.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.03
LogP ≤ 55.20
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-cyclohexyl-3-(2,6-dibromophenyl)thiourea
CID 107598629
1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea
CID 116508391
1-cyclooctyl-3-(3,5-dimethylphenyl)thiourea
CID 19650518
N-cyclopentyl-2-(2,4,6-tribromoanilino)acetamide
CID 28992040
1-(5-bromo-2-pyridinyl)-3-cyclohexylthiourea
CID 19686352
1-cyclooctyl-3-(2,6-difluorophenyl)thiourea
CID 100663552
1-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea
CID 87995760
1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea
CID 19687737
1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea
CID 107788670
1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea
CID 11490753
1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea
CID 115588071
1-(4-bromo-2-ethylphenyl)-3-cyclohexylthiourea
CID 19687726

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(2,4,6-tribromophenyl)thiourea?
The IUPAC name of 1-cyclopentyl-3-(2,4,6-tribromophenyl)thiourea (CID 116507228) is 1-cyclopentyl-3-(2,4,6-tribromophenyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-3-(2,4,6-tribromophenyl)thiourea?
The canonical SMILES for 1-cyclopentyl-3-(2,4,6-tribromophenyl)thiourea is S=C(Nc1c(Br)cc(Br)cc1Br)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-(2,4,6-tribromophenyl)thiourea?
The InChIKey is RWZURSCMWQNTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br3N2S/c13-7-5-9(14)11(10(15)6-7)17-12(18)16-8-3-1-2-4-8/h5-6,8H,1-4H2,(H2,16,17,18).
What are the key properties of 1-cyclopentyl-3-(2,4,6-tribromophenyl)thiourea?
1-cyclopentyl-3-(2,4,6-tribromophenyl)thiourea has a molecular weight of 457.03 g/mol, XLogP of 5.20, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(2,4,6-tribromophenyl)thiourea is sourced from PubChem (CID 116507228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).