1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea

C22H37N3O2S — CID 4532382

IUPAC1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea
SMILESCCCCCCCCCCCCNC(=S)NN=Cc1cccc(OC)c1OC
InChIInChI=1S/C22H37N3O2S/c1-4-5-6-7-8-9-10-11-12-13-17-23-22(28)25-24-18-19-15-14-16-20(26-2)21(19)27-3/h14-16,18H,4-13,17H2,1-3H3,(H2,23,25,28)
InChIKeyVPGOFBXKYLEISN-UHFFFAOYSA-N
MW407.62 g/mol
LogP5.42
Rot. Bonds15

About 1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea

1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea (PubChem CID 4532382) has the molecular formula C22H37N3O2S and a molecular weight of 407.62 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea
PubChem CID4532382
Molecular FormulaC22H37N3O2S
Molecular Weight407.62 g/mol
Exact Mass407.26
IUPAC Name1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea
SMILESCCCCCCCCCCCCNC(=S)NN=Cc1cccc(OC)c1OC
InChIInChI=1S/C22H37N3O2S/c1-4-5-6-7-8-9-10-11-12-13-17-23-22(28)25-24-18-19-15-14-16-20(26-2)21(19)27-3/h14-16,18H,4-13,17H2,1-3H3,(H2,23,25,28)
InChIKeyVPGOFBXKYLEISN-UHFFFAOYSA-N
XLogP5.42
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.62
LogP ≤ 55.42
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-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 5100536
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]tetradecanamide
CID 51060988
1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136759286
1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea
CID 3419652
2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 3992206
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(4-ethoxyphenyl)methyl]thiourea
CID 5447347
1-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4981057
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]pentanamide
CID 110506839
1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 110508409
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea
CID 135725943
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175791
1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea
CID 162370822

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea (CID 4532382) is 1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea is CCCCCCCCCCCCNC(=S)NN=Cc1cccc(OC)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea?
The InChIKey is VPGOFBXKYLEISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2S/c1-4-5-6-7-8-9-10-11-12-13-17-23-22(28)25-24-18-19-15-14-16-20(26-2)21(19)27-3/h14-16,18H,4-13,17H2,1-3H3,(H2,23,25,28).
What are the key properties of 1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea?
1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea has a molecular weight of 407.62 g/mol, XLogP of 5.42, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea is sourced from PubChem (CID 4532382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).