1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-methylphenyl)thiourea

C13H12BrN3S2 — CID 6875600

IUPAC1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)N/N=C/c2ccc(Br)s2)cc1
InChIInChI=1S/C13H12BrN3S2/c1-9-2-4-10(5-3-9)16-13(18)17-15-8-11-6-7-12(14)19-11/h2-8H,1H3,(H2,16,17,18)/b15-8+
InChIKeyICPIEUVVXTXVFT-OVCLIPMQSA-N
MW354.30 g/mol
LogP4.14
Rot. Bonds3

About 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-methylphenyl)thiourea

1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-methylphenyl)thiourea (PubChem CID 6875600) has the molecular formula C13H12BrN3S2 and a molecular weight of 354.30 g/mol. Its IUPAC name is 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-methylphenyl)thiourea
PubChem CID6875600
Molecular FormulaC13H12BrN3S2
Molecular Weight354.30 g/mol
Exact Mass352.97
IUPAC Name1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)N/N=C/c2ccc(Br)s2)cc1
InChIInChI=1S/C13H12BrN3S2/c1-9-2-4-10(5-3-9)16-13(18)17-15-8-11-6-7-12(14)19-11/h2-8H,1H3,(H2,16,17,18)/b15-8+
InChIKeyICPIEUVVXTXVFT-OVCLIPMQSA-N
XLogP4.14
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 54.14
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-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-methylphenyl)thiourea (CID 6875600) is 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)N/N=C/c2ccc(Br)s2)cc1.
What is the InChIKey of 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-methylphenyl)thiourea?
The InChIKey is ICPIEUVVXTXVFT-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H12BrN3S2/c1-9-2-4-10(5-3-9)16-13(18)17-15-8-11-6-7-12(14)19-11/h2-8H,1H3,(H2,16,17,18)/b15-8+.
What are the key properties of 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-methylphenyl)thiourea?
1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-methylphenyl)thiourea has a molecular weight of 354.30 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 6875600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).