1-(benzylideneamino)-1,3-dimethoxythiourea

C10H13N3O2S — CID 174852126

IUPAC1-(benzylideneamino)-1,3-dimethoxythiourea
SMILESCONC(=S)N(N=Cc1ccccc1)OC
InChIInChI=1S/C10H13N3O2S/c1-14-12-10(16)13(15-2)11-8-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,16)
InChIKeyMPGGRCLBMWAABB-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.32
Rot. Bonds4

About 1-(benzylideneamino)-1,3-dimethoxythiourea

1-(benzylideneamino)-1,3-dimethoxythiourea (PubChem CID 174852126) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-(benzylideneamino)-1,3-dimethoxythiourea.

Molecular Properties

Compound Name1-(benzylideneamino)-1,3-dimethoxythiourea
PubChem CID174852126
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name1-(benzylideneamino)-1,3-dimethoxythiourea
SMILESCONC(=S)N(N=Cc1ccccc1)OC
InChIInChI=1S/C10H13N3O2S/c1-14-12-10(16)13(15-2)11-8-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,16)
InChIKeyMPGGRCLBMWAABB-UHFFFAOYSA-N
XLogP1.32
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
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

1-(benzylideneamino)-1-propan-2-ylthiourea
CID 175923797
[2-[[(benzylideneamino)-methylcarbamothioyl]amino]-2-oxoethyl] acetate
CID 86740261
3-[(E)-benzylideneamino]-1,1-dimethylthiourea
CID 13297422
(E)-1-(methoxyamino)-2-phenylethenol
CID 10012253
ethyl N-(benzylideneamino)-N-(2-hydroxyethyl)carbamate
CID 57098744
N-[(benzylideneamino)-phenylcarbamothioyl]benzamide
CID 71388235
methyl 4-[(diphenylhydrazinylidene)methyl]benzoate
CID 5187336
N-(benzylideneamino)-N-(methylcarbamothioyl)-2-phenylacetamide
CID 88723140
1-[(E)-benzylideneamino]-3-hydroxythiourea
CID 16729007
1-[(Z)-(4-chlorophenyl)methylideneamino]-1-methyl-3-phenylthiourea
CID 101014473
[(E)-benzylideneamino]thiourea;ethane;ethane;tungsten
CID 172958420
1-amino-3-[(Z)-benzylideneamino]thiourea
CID 6082956

Frequently Asked Questions

What is the IUPAC name of 1-(benzylideneamino)-1,3-dimethoxythiourea?
The IUPAC name of 1-(benzylideneamino)-1,3-dimethoxythiourea (CID 174852126) is 1-(benzylideneamino)-1,3-dimethoxythiourea.
What is the SMILES notation for 1-(benzylideneamino)-1,3-dimethoxythiourea?
The canonical SMILES for 1-(benzylideneamino)-1,3-dimethoxythiourea is CONC(=S)N(N=Cc1ccccc1)OC.
What is the InChIKey of 1-(benzylideneamino)-1,3-dimethoxythiourea?
The InChIKey is MPGGRCLBMWAABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-14-12-10(16)13(15-2)11-8-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,16).
What are the key properties of 1-(benzylideneamino)-1,3-dimethoxythiourea?
1-(benzylideneamino)-1,3-dimethoxythiourea has a molecular weight of 239.30 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylideneamino)-1,3-dimethoxythiourea is sourced from PubChem (CID 174852126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).