1-[3-[(2,4-dichlorophenyl)methoxyimino]propanoylamino]-3-methylthiourea

C12H14Cl2N4O2S — CID 3372799

IUPAC1-[3-[(2,4-dichlorophenyl)methoxyimino]propanoylamino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CC=NOCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N4O2S/c1-15-12(21)18-17-11(19)4-5-16-20-7-8-2-3-9(13)6-10(8)14/h2-3,5-6H,4,7H2,1H3,(H,17,19)(H2,15,18,21)
InChIKeyDRAGVSONRIRYST-UHFFFAOYSA-N
MW349.24 g/mol
LogP2.01
Rot. Bonds5

About 1-[3-[(2,4-dichlorophenyl)methoxyimino]propanoylamino]-3-methylthiourea

1-[3-[(2,4-dichlorophenyl)methoxyimino]propanoylamino]-3-methylthiourea (PubChem CID 3372799) has the molecular formula C12H14Cl2N4O2S and a molecular weight of 349.24 g/mol. Its IUPAC name is 1-[3-[(2,4-dichlorophenyl)methoxyimino]propanoylamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[3-[(2,4-dichlorophenyl)methoxyimino]propanoylamino]-3-methylthiourea
PubChem CID3372799
Molecular FormulaC12H14Cl2N4O2S
Molecular Weight349.24 g/mol
Exact Mass348.02
IUPAC Name1-[3-[(2,4-dichlorophenyl)methoxyimino]propanoylamino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CC=NOCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N4O2S/c1-15-12(21)18-17-11(19)4-5-16-20-7-8-2-3-9(13)6-10(8)14/h2-3,5-6H,4,7H2,1H3,(H,17,19)(H2,15,18,21)
InChIKeyDRAGVSONRIRYST-UHFFFAOYSA-N
XLogP2.01
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 52.01
H-Bond Donors ≤ 53
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

(3E)-3-[(2,4-dichlorophenyl)methoxyimino]-N-(2,4-difluorophenyl)propanamide
CID 20850503
1-[[2-(2,5-dichlorophenoxy)acetyl]amino]-3-methylthiourea
CID 4502855
(3E)-N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-3-[(2,4-dichlorophenyl)methoxyimino]propanamide
CID 98340587
3-[(2,4-dichlorophenyl)methoxyimino]-1-(3-phenyl-1,2-oxazol-5-yl)propan-1-one
CID 3839469
3-[(4-chlorophenyl)methoxyimino]-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]propan-1-one
CID 3739562
(3Z)-1-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-[(2,4-dichlorophenyl)methoxyimino]propan-1-one
CID 6111445
1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 40640579
3-(2,4-dichlorophenyl)-N-methylpropanamide
CID 60731277
(2Z)-2-[(2,4-dichlorophenyl)methoxyimino]-3-oxobutanoic acid
CID 88719702
N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide
CID 46762734
methyl (2S,3Z)-2-benzamido-3-[(2,4-dichlorophenyl)methoxyimino]propanoate
CID 40512717
(E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide
CID 135942018

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,4-dichlorophenyl)methoxyimino]propanoylamino]-3-methylthiourea?
The IUPAC name of 1-[3-[(2,4-dichlorophenyl)methoxyimino]propanoylamino]-3-methylthiourea (CID 3372799) is 1-[3-[(2,4-dichlorophenyl)methoxyimino]propanoylamino]-3-methylthiourea.
What is the SMILES notation for 1-[3-[(2,4-dichlorophenyl)methoxyimino]propanoylamino]-3-methylthiourea?
The canonical SMILES for 1-[3-[(2,4-dichlorophenyl)methoxyimino]propanoylamino]-3-methylthiourea is CNC(=S)NNC(=O)CC=NOCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[3-[(2,4-dichlorophenyl)methoxyimino]propanoylamino]-3-methylthiourea?
The InChIKey is DRAGVSONRIRYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4O2S/c1-15-12(21)18-17-11(19)4-5-16-20-7-8-2-3-9(13)6-10(8)14/h2-3,5-6H,4,7H2,1H3,(H,17,19)(H2,15,18,21).
What are the key properties of 1-[3-[(2,4-dichlorophenyl)methoxyimino]propanoylamino]-3-methylthiourea?
1-[3-[(2,4-dichlorophenyl)methoxyimino]propanoylamino]-3-methylthiourea has a molecular weight of 349.24 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,4-dichlorophenyl)methoxyimino]propanoylamino]-3-methylthiourea is sourced from PubChem (CID 3372799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).