1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea

C16H25N3O2S — CID 18226943

IUPAC1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C(\CC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H25N3O2S/c1-5-7-10-17-16(22)19-18-13(6-2)12-8-9-14(20-3)15(11-12)21-4/h8-9,11H,5-7,10H2,1-4H3,(H2,17,19,22)/b18-13+
InChIKeyGGXPNVCOWIRISN-QGOAFFKASA-N
MW323.46 g/mol
LogP3.08
Rot. Bonds8

About 1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea

1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea (PubChem CID 18226943) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
PubChem CID18226943
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C(\CC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H25N3O2S/c1-5-7-10-17-16(22)19-18-13(6-2)12-8-9-14(20-3)15(11-12)21-4/h8-9,11H,5-7,10H2,1-4H3,(H2,17,19,22)/b18-13+
InChIKeyGGXPNVCOWIRISN-QGOAFFKASA-N
XLogP3.08
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.08
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-(3,4-dimethoxyphenyl)propylideneamino]thiourea
CID 915555
1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea
CID 5024066
1-butyl-3-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]thiourea
CID 7933831
3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822911
N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]benzamide
CID 40604063
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea
CID 9216358
1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea
CID 7612825
1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea
CID 7934514
1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411591
1-benzyl-3-[1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 4595010
1-butyl-3-(2-methoxy-5-methylphenyl)thiourea
CID 8627468
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea?
The IUPAC name of 1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea (CID 18226943) is 1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea.
What is the SMILES notation for 1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea?
The canonical SMILES for 1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea is CCCCNC(=S)N/N=C(\CC)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea?
The InChIKey is GGXPNVCOWIRISN-QGOAFFKASA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-5-7-10-17-16(22)19-18-13(6-2)12-8-9-14(20-3)15(11-12)21-4/h8-9,11H,5-7,10H2,1-4H3,(H2,17,19,22)/b18-13+.
What are the key properties of 1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea?
1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea has a molecular weight of 323.46 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea is sourced from PubChem (CID 18226943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).