1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea

C15H14BrN3S — CID 45054455

IUPAC1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2ccccc2Br)c1
InChIInChI=1S/C15H14BrN3S/c1-11-5-4-7-13(9-11)18-15(20)19-17-10-12-6-2-3-8-14(12)16/h2-10H,1H3,(H2,18,19,20)/b17-10+
InChIKeyIQGIDWKOKJGIEC-LICLKQGHSA-N
MW348.27 g/mol
LogP4.08
Rot. Bonds3

About 1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea

1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea (PubChem CID 45054455) has the molecular formula C15H14BrN3S and a molecular weight of 348.27 g/mol. Its IUPAC name is 1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea
PubChem CID45054455
Molecular FormulaC15H14BrN3S
Molecular Weight348.27 g/mol
Exact Mass347.01
IUPAC Name1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2ccccc2Br)c1
InChIInChI=1S/C15H14BrN3S/c1-11-5-4-7-13(9-11)18-15(20)19-17-10-12-6-2-3-8-14(12)16/h2-10H,1H3,(H2,18,19,20)/b17-10+
InChIKeyIQGIDWKOKJGIEC-LICLKQGHSA-N
XLogP4.08
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.08
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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Related Compounds

1-[(E)-(2-bromophenyl)methylideneamino]-3-(4-chlorophenyl)thiourea
CID 6902916
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136816674
1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 5331566
1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5038746
1-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136782228
1-[(2-hydroxy-5-methylphenyl)methylideneamino]-3-phenylthiourea
CID 137250068
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea
CID 46206773
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
CID 135519262
1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 3729983
N'-[(E)-(2-bromophenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 45054503
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135763557

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea (CID 45054455) is 1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)N/N=C/c2ccccc2Br)c1.
What is the InChIKey of 1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
The InChIKey is IQGIDWKOKJGIEC-LICLKQGHSA-N. The full InChI is InChI=1S/C15H14BrN3S/c1-11-5-4-7-13(9-11)18-15(20)19-17-10-12-6-2-3-8-14(12)16/h2-10H,1H3,(H2,18,19,20)/b17-10+.
What are the key properties of 1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea?
1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea has a molecular weight of 348.27 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 45054455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).