1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea

C16H14BrClN2S — CID 19648904

IUPAC1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea
SMILESS=C(Nc1ccc2c(c1)CCC2)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C16H14BrClN2S/c17-12-5-7-15(14(18)9-12)20-16(21)19-13-6-4-10-2-1-3-11(10)8-13/h4-9H,1-3H2,(H2,19,20,21)
InChIKeyMKTWPIPGGKCNDT-UHFFFAOYSA-N
MW381.73 g/mol
LogP5.40
Rot. Bonds2

About 1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea

1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea (PubChem CID 19648904) has the molecular formula C16H14BrClN2S and a molecular weight of 381.73 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea
PubChem CID19648904
Molecular FormulaC16H14BrClN2S
Molecular Weight381.73 g/mol
Exact Mass379.97
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea
SMILESS=C(Nc1ccc2c(c1)CCC2)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C16H14BrClN2S/c17-12-5-7-15(14(18)9-12)20-16(21)19-13-6-4-10-2-1-3-11(10)8-13/h4-9H,1-3H2,(H2,19,20,21)
InChIKeyMKTWPIPGGKCNDT-UHFFFAOYSA-N
XLogP5.40
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.73
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea (CID 19648904) is 1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea is S=C(Nc1ccc2c(c1)CCC2)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea?
The InChIKey is MKTWPIPGGKCNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2S/c17-12-5-7-15(14(18)9-12)20-16(21)19-13-6-4-10-2-1-3-11(10)8-13/h4-9H,1-3H2,(H2,19,20,21).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea?
1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea has a molecular weight of 381.73 g/mol, XLogP of 5.40, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea is sourced from PubChem (CID 19648904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).