[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea

C10H13N3O2S — CID 6474566

IUPAC[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(/C=N/NC(N)=S)cc1OC
InChIInChI=1S/C10H13N3O2S/c1-14-8-4-3-7(5-9(8)15-2)6-12-13-10(11)16/h3-6H,1-2H3,(H3,11,13,16)/b12-6+
InChIKeyQUQXICHUDASLHF-WUXMJOGZSA-N
MW239.30 g/mol
LogP0.87
Rot. Bonds4

About [(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea

[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea (PubChem CID 6474566) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is [(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
PubChem CID6474566
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(/C=N/NC(N)=S)cc1OC
InChIInChI=1S/C10H13N3O2S/c1-14-8-4-3-7(5-9(8)15-2)6-12-13-10(11)16/h3-6H,1-2H3,(H3,11,13,16)/b12-6+
InChIKeyQUQXICHUDASLHF-WUXMJOGZSA-N
XLogP0.87
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110
[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea
CID 168536139
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032
5-[(carbamothioylhydrazinylidene)methyl]-2-methoxybenzenesulfonic acid
CID 5035221
[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 5416169
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 900230

Frequently Asked Questions

What is the IUPAC name of [(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea (CID 6474566) is [(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea is COc1ccc(/C=N/NC(N)=S)cc1OC.
What is the InChIKey of [(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is QUQXICHUDASLHF-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-14-8-4-3-7(5-9(8)15-2)6-12-13-10(11)16/h3-6H,1-2H3,(H3,11,13,16)/b12-6+.
What are the key properties of [(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea?
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 239.30 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6474566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).