1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea

C14H22N2O3S — CID 3546601

IUPAC1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea
SMILESCCC(COC)NC(=S)Nc1cc(OC)ccc1OC
InChIInChI=1S/C14H22N2O3S/c1-5-10(9-17-2)15-14(20)16-12-8-11(18-3)6-7-13(12)19-4/h6-8,10H,5,9H2,1-4H3,(H2,15,16,20)
InChIKeyNFLTXARWYRJERE-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.42
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea

1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea (PubChem CID 3546601) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea
PubChem CID3546601
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea
SMILESCCC(COC)NC(=S)Nc1cc(OC)ccc1OC
InChIInChI=1S/C14H22N2O3S/c1-5-10(9-17-2)15-14(20)16-12-8-11(18-3)6-7-13(12)19-4/h6-8,10H,5,9H2,1-4H3,(H2,15,16,20)
InChIKeyNFLTXARWYRJERE-UHFFFAOYSA-N
XLogP2.42
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-(2,4-dimethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 100651831
tert-butyl 2-[(2,5-dimethoxyphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3866064
N'-butan-2-yl-N-(2,5-dimethoxyphenyl)propanediamide
CID 108941866
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea
CID 40655610
1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 3840161
1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 19648706
4-butan-2-yloxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
CID 17141512
methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate
CID 970721
1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea
CID 19655598
2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 1354114
2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid
CID 61181758

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea (CID 3546601) is 1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea is CCC(COC)NC(=S)Nc1cc(OC)ccc1OC.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea?
The InChIKey is NFLTXARWYRJERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-5-10(9-17-2)15-14(20)16-12-8-11(18-3)6-7-13(12)19-4/h6-8,10H,5,9H2,1-4H3,(H2,15,16,20).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea?
1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea has a molecular weight of 298.41 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea is sourced from PubChem (CID 3546601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).