1-(4-bromophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea

C12H10BrN3S2 — CID 10795129

IUPAC1-(4-bromophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESS=C(N/N=C/c1cccs1)Nc1ccc(Br)cc1
InChIInChI=1S/C12H10BrN3S2/c13-9-3-5-10(6-4-9)15-12(17)16-14-8-11-2-1-7-18-11/h1-8H,(H2,15,16,17)/b14-8+
InChIKeyMKAMKEPGQADECU-RIYZIHGNSA-N
MW340.27 g/mol
LogP3.83
Rot. Bonds3

About 1-(4-bromophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea

1-(4-bromophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea (PubChem CID 10795129) has the molecular formula C12H10BrN3S2 and a molecular weight of 340.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
PubChem CID10795129
Molecular FormulaC12H10BrN3S2
Molecular Weight340.27 g/mol
Exact Mass338.95
IUPAC Name1-(4-bromophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESS=C(N/N=C/c1cccs1)Nc1ccc(Br)cc1
InChIInChI=1S/C12H10BrN3S2/c13-9-3-5-10(6-4-9)15-12(17)16-14-8-11-2-1-7-18-11/h1-8H,(H2,15,16,17)/b14-8+
InChIKeyMKAMKEPGQADECU-RIYZIHGNSA-N
XLogP3.83
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-bromophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea (CID 10795129) is 1-(4-bromophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea is S=C(N/N=C/c1cccs1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The InChIKey is MKAMKEPGQADECU-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H10BrN3S2/c13-9-3-5-10(6-4-9)15-12(17)16-14-8-11-2-1-7-18-11/h1-8H,(H2,15,16,17)/b14-8+.
What are the key properties of 1-(4-bromophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
1-(4-bromophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea has a molecular weight of 340.27 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 10795129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).