1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea

C13H19N3O2S — CID 6271562

IUPAC1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N/N=C/c1ccc(OC)cc1
InChIInChI=1S/C13H19N3O2S/c1-17-9-3-8-14-13(19)16-15-10-11-4-6-12(18-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H2,14,16,19)/b15-10+
InChIKeyPMGBMWVJVLRWNK-XNTDXEJSSA-N
MW281.38 g/mol
LogP1.53
Rot. Bonds7

About 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea

1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea (PubChem CID 6271562) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
PubChem CID6271562
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N/N=C/c1ccc(OC)cc1
InChIInChI=1S/C13H19N3O2S/c1-17-9-3-8-14-13(19)16-15-10-11-4-6-12(18-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H2,14,16,19)/b15-10+
InChIKeyPMGBMWVJVLRWNK-XNTDXEJSSA-N
XLogP1.53
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-Ethoxybenzaldehyde thiosemicarbazone
CID 9562988
Anisaldehyde, thiosemicarbazone
CID 6864775
Benzaldehyde, p-isopropoxy-, 3-thiosemicarbazone
CID 5331382
N1-bicyclo[2.2.1]hept-5-en-2-yl-2-(4-ethoxybenzylidene)hydrazine-1-carbothioamide
CID 9583319
N1-(3-methoxypropyl)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazine-1-carbothioamide
CID 9583362
2-[(2-hydroxy-3-methoxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452584
N1-(3-methoxypropyl)-2-(4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520591
3-Methoxybenzaldehyde thiosemicarbazone
CID 5375908
1-[1-[4-(Difluoromethoxy)phenyl]propylideneamino]-3-isopropyl-thiourea
CID 5978123
1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881346
(2E)-1-(2-cyanoethyl)-2-[4-(propan-2-yloxy)benzylidene]hydrazinecarbothioamide
CID 6883300
(2E)-2-[2-(2-phenoxyethoxy)benzylidene]-N-(prop-2-en-1-yl)hydrazinecarbothioamide
CID 9555040

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea (CID 6271562) is 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)N/N=C/c1ccc(OC)cc1.
What is the InChIKey of 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The InChIKey is PMGBMWVJVLRWNK-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-17-9-3-8-14-13(19)16-15-10-11-4-6-12(18-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H2,14,16,19)/b15-10+.
What are the key properties of 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea has a molecular weight of 281.38 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 6271562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).