1-(3,5-dimethoxyphenyl)-3-pentan-3-ylthiourea

C14H22N2O2S — CID 19652898

IUPAC1-(3,5-dimethoxyphenyl)-3-pentan-3-ylthiourea
SMILESCCC(CC)NC(=S)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C14H22N2O2S/c1-5-10(6-2)15-14(19)16-11-7-12(17-3)9-13(8-11)18-4/h7-10H,5-6H2,1-4H3,(H2,15,16,19)
InChIKeyGNLDJIRSFBFWIQ-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.18
Rot. Bonds6

About 1-(3,5-dimethoxyphenyl)-3-pentan-3-ylthiourea

1-(3,5-dimethoxyphenyl)-3-pentan-3-ylthiourea (PubChem CID 19652898) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-pentan-3-ylthiourea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-pentan-3-ylthiourea
PubChem CID19652898
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-(3,5-dimethoxyphenyl)-3-pentan-3-ylthiourea
SMILESCCC(CC)NC(=S)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C14H22N2O2S/c1-5-10(6-2)15-14(19)16-11-7-12(17-3)9-13(8-11)18-4/h7-10H,5-6H2,1-4H3,(H2,15,16,19)
InChIKeyGNLDJIRSFBFWIQ-UHFFFAOYSA-N
XLogP3.18
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115570487
1-(3,5-dimethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652823
1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea
CID 100755285
1-(4-chlorophenyl)-3-pentan-3-ylthiourea
CID 8669297
1-(3,5-dimethoxyphenyl)-3-(methylideneamino)thiourea
CID 144617256
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218189
1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea
CID 3546601
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 8624694
1-(3,5-dimethoxyphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
CID 799360
1-(3,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 17284844
1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53488693
1-(4-chlorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 7303154

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-pentan-3-ylthiourea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-pentan-3-ylthiourea (CID 19652898) is 1-(3,5-dimethoxyphenyl)-3-pentan-3-ylthiourea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-pentan-3-ylthiourea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-pentan-3-ylthiourea is CCC(CC)NC(=S)Nc1cc(OC)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-pentan-3-ylthiourea?
The InChIKey is GNLDJIRSFBFWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-5-10(6-2)15-14(19)16-11-7-12(17-3)9-13(8-11)18-4/h7-10H,5-6H2,1-4H3,(H2,15,16,19).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-pentan-3-ylthiourea?
1-(3,5-dimethoxyphenyl)-3-pentan-3-ylthiourea has a molecular weight of 282.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-pentan-3-ylthiourea is sourced from PubChem (CID 19652898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).