1-(1,1-dimethoxypropan-2-yl)-3-(2-methoxy-5-methylphenyl)thiourea

C14H22N2O3S — CID 3249140

IUPAC1-(1,1-dimethoxypropan-2-yl)-3-(2-methoxy-5-methylphenyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)NC(C)C(OC)OC
InChIInChI=1S/C14H22N2O3S/c1-9-6-7-12(17-3)11(8-9)16-14(20)15-10(2)13(18-4)19-5/h6-8,10,13H,1-5H3,(H2,15,16,20)
InChIKeyZYCUQSWTHASGOM-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.30
Rot. Bonds6

About 1-(1,1-dimethoxypropan-2-yl)-3-(2-methoxy-5-methylphenyl)thiourea

1-(1,1-dimethoxypropan-2-yl)-3-(2-methoxy-5-methylphenyl)thiourea (PubChem CID 3249140) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(1,1-dimethoxypropan-2-yl)-3-(2-methoxy-5-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(1,1-dimethoxypropan-2-yl)-3-(2-methoxy-5-methylphenyl)thiourea
PubChem CID3249140
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-(1,1-dimethoxypropan-2-yl)-3-(2-methoxy-5-methylphenyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)NC(C)C(OC)OC
InChIInChI=1S/C14H22N2O3S/c1-9-6-7-12(17-3)11(8-9)16-14(20)15-10(2)13(18-4)19-5/h6-8,10,13H,1-5H3,(H2,15,16,20)
InChIKeyZYCUQSWTHASGOM-UHFFFAOYSA-N
XLogP2.30
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-5-methylphenyl)-3-propylthiourea
CID 8627484
N-[(2-methoxy-5-methylphenyl)carbamothioylamino]formamide
CID 17370960
1-butyl-3-(2-methoxy-5-methylphenyl)thiourea
CID 8627468
1-(5-chloro-2-methylphenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 17283684
1-[1-(2,4-dimethylphenyl)ethyl]-3-(2-methoxyphenyl)thiourea
CID 19675228
1-(3-chloro-2-fluorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 53488642
1,3-bis(2-methoxy-4-methylphenyl)thiourea
CID 17370539
1-(2-methoxy-5-methylphenyl)-3-naphthalen-1-ylthiourea
CID 971903
1-(2,3-dichlorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 971408
2-(2-methoxy-5-methylanilino)ethane-1,1-diol
CID 154118802
(2S)-2-amino-N-(2-methoxy-5-methylphenyl)propanamide
CID 22690513
1-(2-methoxy-5-methylphenyl)-3-[4-(methylsulfamoyl)phenyl]thiourea
CID 19680097

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dimethoxypropan-2-yl)-3-(2-methoxy-5-methylphenyl)thiourea?
The IUPAC name of 1-(1,1-dimethoxypropan-2-yl)-3-(2-methoxy-5-methylphenyl)thiourea (CID 3249140) is 1-(1,1-dimethoxypropan-2-yl)-3-(2-methoxy-5-methylphenyl)thiourea.
What is the SMILES notation for 1-(1,1-dimethoxypropan-2-yl)-3-(2-methoxy-5-methylphenyl)thiourea?
The canonical SMILES for 1-(1,1-dimethoxypropan-2-yl)-3-(2-methoxy-5-methylphenyl)thiourea is COc1ccc(C)cc1NC(=S)NC(C)C(OC)OC.
What is the InChIKey of 1-(1,1-dimethoxypropan-2-yl)-3-(2-methoxy-5-methylphenyl)thiourea?
The InChIKey is ZYCUQSWTHASGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-9-6-7-12(17-3)11(8-9)16-14(20)15-10(2)13(18-4)19-5/h6-8,10,13H,1-5H3,(H2,15,16,20).
What are the key properties of 1-(1,1-dimethoxypropan-2-yl)-3-(2-methoxy-5-methylphenyl)thiourea?
1-(1,1-dimethoxypropan-2-yl)-3-(2-methoxy-5-methylphenyl)thiourea has a molecular weight of 298.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dimethoxypropan-2-yl)-3-(2-methoxy-5-methylphenyl)thiourea is sourced from PubChem (CID 3249140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).