1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea

C15H23N3O2S — CID 5024066

IUPAC1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea
SMILESCCC(=NNC(=S)NC(C)C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H23N3O2S/c1-6-12(17-18-15(21)16-10(2)3)11-7-8-13(19-4)14(9-11)20-5/h7-10H,6H2,1-5H3,(H2,16,18,21)
InChIKeyCAKYMYIPQMBADR-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.69
Rot. Bonds6

About 1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea

1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea (PubChem CID 5024066) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea
PubChem CID5024066
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea
SMILESCCC(=NNC(=S)NC(C)C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H23N3O2S/c1-6-12(17-18-15(21)16-10(2)3)11-7-8-13(19-4)14(9-11)20-5/h7-10H,6H2,1-5H3,(H2,16,18,21)
InChIKeyCAKYMYIPQMBADR-UHFFFAOYSA-N
XLogP2.69
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
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

[1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
CID 915555
1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
CID 18226943
N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]benzamide
CID 40604063
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea
CID 9216358
N-[1-(3,4-dimethoxyphenyl)propylideneamino]pyridin-2-amine
CID 4831615
N-[1-(3-chlorophenyl)propylideneamino]-3,4-dimethoxybenzamide
CID 4168885
2-(4-bromophenoxy)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]acetamide
CID 6534157
4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid
CID 4994062
N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide
CID 126143054
1-benzyl-3-[1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 4595010
2-(4-carbamothioyl-2-methoxyphenoxy)-N-propan-2-ylacetamide
CID 24692965
N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 6525597

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea (CID 5024066) is 1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea is CCC(=NNC(=S)NC(C)C)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea?
The InChIKey is CAKYMYIPQMBADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-6-12(17-18-15(21)16-10(2)3)11-7-8-13(19-4)14(9-11)20-5/h7-10H,6H2,1-5H3,(H2,16,18,21).
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea?
1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea has a molecular weight of 309.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea is sourced from PubChem (CID 5024066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).