1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-(dimethylaminomethylidene)thiourea

C12H15ClN4OS — CID 3806773

IUPAC1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-(dimethylaminomethylidene)thiourea
SMILESCN(C)C=NC(=S)N=CNOCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN4OS/c1-17(2)9-15-12(19)14-8-16-18-7-10-3-5-11(13)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,14,16,19)
InChIKeyZCZINBRGLRSRSF-UHFFFAOYSA-N
MW298.80 g/mol
LogP2.26
Rot. Bonds5

About 1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-(dimethylaminomethylidene)thiourea

1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-(dimethylaminomethylidene)thiourea (PubChem CID 3806773) has the molecular formula C12H15ClN4OS and a molecular weight of 298.80 g/mol. Its IUPAC name is 1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-(dimethylaminomethylidene)thiourea.

Molecular Properties

Compound Name1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-(dimethylaminomethylidene)thiourea
PubChem CID3806773
Molecular FormulaC12H15ClN4OS
Molecular Weight298.80 g/mol
Exact Mass298.07
IUPAC Name1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-(dimethylaminomethylidene)thiourea
SMILESCN(C)C=NC(=S)N=CNOCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN4OS/c1-17(2)9-15-12(19)14-8-16-18-7-10-3-5-11(13)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,14,16,19)
InChIKeyZCZINBRGLRSRSF-UHFFFAOYSA-N
XLogP2.26
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[(3,4-dichlorophenyl)methoxy]-2H-1,3,5-triazine-4,6-diamine;hydrochloride
CID 44522978
N-({[(2,4-dichlorobenzyl)oxy]imino}methyl)-N'-methylthiourea
CID 16413681
Biguanide, 1-(p-chlorobenzyloxy)-
CID 9570930
N-({[(2,6-dichlorobenzyl)oxy]imino}methyl)-N'-methylthiourea
CID 16413682
1-[[(2,4-Dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea
CID 3742423
1-[[(2,6-Dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea
CID 3840269
2-[(4-Chlorophenyl)methoxy]guanidine
CID 13921
1-[(3,4-dichlorophenyl)methoxy]-2H-1,3,5-triazine-4,6-diamine
CID 44522979
1-[(3,4-dichlorophenyl)methoxy]-3-[(1E)-(dimethylamino)methylidene]urea
CID 3850072
(1Z)-1-[[(2,4-dichlorophenyl)methoxyamino]methylidene]-3-methylthiourea
CID 5910235
2-[(4-Chlorophenyl)methoxy]-1-(diaminomethylidene)guanidine
CID 57461
N-[(4-chlorophenyl)methoxy]methanamine
CID 105435011

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-(dimethylaminomethylidene)thiourea?
The IUPAC name of 1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-(dimethylaminomethylidene)thiourea (CID 3806773) is 1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-(dimethylaminomethylidene)thiourea.
What is the SMILES notation for 1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-(dimethylaminomethylidene)thiourea?
The canonical SMILES for 1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-(dimethylaminomethylidene)thiourea is CN(C)C=NC(=S)N=CNOCc1ccc(Cl)cc1.
What is the InChIKey of 1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-(dimethylaminomethylidene)thiourea?
The InChIKey is ZCZINBRGLRSRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4OS/c1-17(2)9-15-12(19)14-8-16-18-7-10-3-5-11(13)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,14,16,19).
What are the key properties of 1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-(dimethylaminomethylidene)thiourea?
1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-(dimethylaminomethylidene)thiourea has a molecular weight of 298.80 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-chlorophenyl)methoxyamino]methylidene]-3-(dimethylaminomethylidene)thiourea is sourced from PubChem (CID 3806773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).