1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-methylthiourea

C10H12BrN3OS — CID 78564995

IUPAC1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1cc(Br)ccc1OC
InChIInChI=1S/C10H12BrN3OS/c1-12-10(16)14-13-6-7-5-8(11)3-4-9(7)15-2/h3-6H,1-2H3,(H2,12,14,16)
InChIKeyQUPNQTDQPNLYMO-UHFFFAOYSA-N
MW302.20 g/mol
LogP1.89
Rot. Bonds3

About 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-methylthiourea

1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-methylthiourea (PubChem CID 78564995) has the molecular formula C10H12BrN3OS and a molecular weight of 302.20 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-methylthiourea
PubChem CID78564995
Molecular FormulaC10H12BrN3OS
Molecular Weight302.20 g/mol
Exact Mass300.99
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1cc(Br)ccc1OC
InChIInChI=1S/C10H12BrN3OS/c1-12-10(16)14-13-6-7-5-8(11)3-4-9(7)15-2/h3-6H,1-2H3,(H2,12,14,16)
InChIKeyQUPNQTDQPNLYMO-UHFFFAOYSA-N
XLogP1.89
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 51.89
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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Related Compounds

N1-(3-methoxypropyl)-2-(3-bromo-4-methoxybenzylidene)hydrazine-1-carbothioamide
CID 9566072
[(E)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 6874299
2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]-N-methyl-1-hydrazinecarbothioamide
CID 135517193
4-[(5-bromo-2-methoxybenzyl)amino]-4H-1,2,4-triazole-3-thiol
CID 2235515
2-Methoxybenzaldehyde thiosemicarbazone
CID 5356965
5-Bromo-2-isopropoxybenzaldehyde thiosemicarbazone
CID 5411864
3,5-dibromo-2-methoxybenzaldehyde N-ethylthiosemicarbazone
CID 6875391
5-Bromo-2,4-dimethoxybenzaldehyde thiosemicarbazone
CID 6875568
4-[(5-Bromo-2-methoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 9559756
2-(2-Methoxybenzylidene)Hydrazinecarbothioamide
CID 5761424
4-(benzyloxy)-3-bromobenzaldehyde N-methylthiosemicarbazone
CID 6875406
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 135521615

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-methylthiourea (CID 78564995) is 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-methylthiourea is CNC(=S)NN=Cc1cc(Br)ccc1OC.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is QUPNQTDQPNLYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3OS/c1-12-10(16)14-13-6-7-5-8(11)3-4-9(7)15-2/h3-6H,1-2H3,(H2,12,14,16).
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-methylthiourea?
1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-methylthiourea has a molecular weight of 302.20 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 78564995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).