1-benzyl-3-[1-(4-bromophenyl)ethylideneamino]thiourea

C16H16BrN3S — CID 3639254

IUPAC1-benzyl-3-[1-(4-bromophenyl)ethylideneamino]thiourea
SMILESCC(=NNC(=S)NCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3S/c1-12(14-7-9-15(17)10-8-14)19-20-16(21)18-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,18,20,21)
InChIKeyBHUQHJVRFJYQEL-UHFFFAOYSA-N
MW362.30 g/mol
LogP3.84
Rot. Bonds4

About 1-benzyl-3-[1-(4-bromophenyl)ethylideneamino]thiourea

1-benzyl-3-[1-(4-bromophenyl)ethylideneamino]thiourea (PubChem CID 3639254) has the molecular formula C16H16BrN3S and a molecular weight of 362.30 g/mol. Its IUPAC name is 1-benzyl-3-[1-(4-bromophenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[1-(4-bromophenyl)ethylideneamino]thiourea
PubChem CID3639254
Molecular FormulaC16H16BrN3S
Molecular Weight362.30 g/mol
Exact Mass361.02
IUPAC Name1-benzyl-3-[1-(4-bromophenyl)ethylideneamino]thiourea
SMILESCC(=NNC(=S)NCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3S/c1-12(14-7-9-15(17)10-8-14)19-20-16(21)18-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,18,20,21)
InChIKeyBHUQHJVRFJYQEL-UHFFFAOYSA-N
XLogP3.84
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-(4-bromophenyl)ethylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[1-(4-bromophenyl)ethylideneamino]thiourea (CID 3639254) is 1-benzyl-3-[1-(4-bromophenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[1-(4-bromophenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[1-(4-bromophenyl)ethylideneamino]thiourea is CC(=NNC(=S)NCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 1-benzyl-3-[1-(4-bromophenyl)ethylideneamino]thiourea?
The InChIKey is BHUQHJVRFJYQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3S/c1-12(14-7-9-15(17)10-8-14)19-20-16(21)18-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,18,20,21).
What are the key properties of 1-benzyl-3-[1-(4-bromophenyl)ethylideneamino]thiourea?
1-benzyl-3-[1-(4-bromophenyl)ethylideneamino]thiourea has a molecular weight of 362.30 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-(4-bromophenyl)ethylideneamino]thiourea is sourced from PubChem (CID 3639254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).