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

C13H19N3O2S — CID 2803675

IUPAC1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NN=Cc1ccc(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)
InChIKeyPMGBMWVJVLRWNK-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.53
Rot. Bonds7

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

1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea (PubChem CID 2803675) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
PubChem CID2803675
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NN=Cc1ccc(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)
InChIKeyPMGBMWVJVLRWNK-UHFFFAOYSA-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

1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 3752376
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3924940
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 6247269
1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3271002
1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 6041187
N-(3-methoxypropyl)-N'-[(E)-(4-methylphenyl)methylideneamino]oxamide
CID 46741726
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 135452581
1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 2728543
1-(furan-2-ylmethylideneamino)-3-(3-methoxypropyl)thiourea
CID 2826687
1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 135933853
1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 5237281

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea (CID 2803675) is 1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NN=Cc1ccc(OC)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The InChIKey is PMGBMWVJVLRWNK-UHFFFAOYSA-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).
What are the key properties of 1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
1-[(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-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 2803675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).