1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea

C13H20N2OS — CID 113218431

IUPAC1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea
SMILESCCCNC(=S)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C13H20N2OS/c1-4-9-14-13(17)15(2)10-11-5-7-12(16-3)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,14,17)
InChIKeySCHFOYWDZZMAAS-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.41
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea

1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea (PubChem CID 113218431) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea
PubChem CID113218431
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea
SMILESCCCNC(=S)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C13H20N2OS/c1-4-9-14-13(17)15(2)10-11-5-7-12(16-3)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,14,17)
InChIKeySCHFOYWDZZMAAS-UHFFFAOYSA-N
XLogP2.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea
CID 115570972
1-[(2,4-dimethoxyphenyl)methyl]-1-methyl-3-propylthiourea
CID 7944898
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
CID 8770326
4-[[(4-methoxyphenyl)methylcarbamothioyl-methylamino]methyl]-N-methylbenzamide
CID 8500043
1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea
CID 115570961
1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-prop-2-enylthiourea
CID 9284034
3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 8768028
3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea
CID 15366755
1-[(2-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)-3-propylthiourea
CID 18289208
1-[(2-bromophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
CID 8768682
1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 17385327
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111272526

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea (CID 113218431) is 1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea is CCCNC(=S)N(C)Cc1ccc(OC)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea?
The InChIKey is SCHFOYWDZZMAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-4-9-14-13(17)15(2)10-11-5-7-12(16-3)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,14,17).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea?
1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea has a molecular weight of 252.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea is sourced from PubChem (CID 113218431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).