1-[bis(4-bromophenyl)methyl]-3-phenylthiourea

C20H16Br2N2S — CID 11576518

IUPAC1-[bis(4-bromophenyl)methyl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)NC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H16Br2N2S/c21-16-10-6-14(7-11-16)19(15-8-12-17(22)13-9-15)24-20(25)23-18-4-2-1-3-5-18/h1-13,19H,(H2,23,24,25)
InChIKeyJQWBRSQRBYVWFQ-UHFFFAOYSA-N
MW476.24 g/mol
LogP6.29
Rot. Bonds4

About 1-[bis(4-bromophenyl)methyl]-3-phenylthiourea

1-[bis(4-bromophenyl)methyl]-3-phenylthiourea (PubChem CID 11576518) has the molecular formula C20H16Br2N2S and a molecular weight of 476.24 g/mol. Its IUPAC name is 1-[bis(4-bromophenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[bis(4-bromophenyl)methyl]-3-phenylthiourea
PubChem CID11576518
Molecular FormulaC20H16Br2N2S
Molecular Weight476.24 g/mol
Exact Mass473.94
IUPAC Name1-[bis(4-bromophenyl)methyl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)NC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H16Br2N2S/c21-16-10-6-14(7-11-16)19(15-8-12-17(22)13-9-15)24-20(25)23-18-4-2-1-3-5-18/h1-13,19H,(H2,23,24,25)
InChIKeyJQWBRSQRBYVWFQ-UHFFFAOYSA-N
XLogP6.29
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.24
LogP ≤ 56.29
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-[bis(4-bromophenyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[bis(4-bromophenyl)methyl]-3-phenylthiourea (CID 11576518) is 1-[bis(4-bromophenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[bis(4-bromophenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[bis(4-bromophenyl)methyl]-3-phenylthiourea is S=C(Nc1ccccc1)NC(c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-[bis(4-bromophenyl)methyl]-3-phenylthiourea?
The InChIKey is JQWBRSQRBYVWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2N2S/c21-16-10-6-14(7-11-16)19(15-8-12-17(22)13-9-15)24-20(25)23-18-4-2-1-3-5-18/h1-13,19H,(H2,23,24,25).
What are the key properties of 1-[bis(4-bromophenyl)methyl]-3-phenylthiourea?
1-[bis(4-bromophenyl)methyl]-3-phenylthiourea has a molecular weight of 476.24 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-bromophenyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 11576518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).