1-(4-methoxyphenyl)-1-methyl-3-propan-2-ylthiourea

C12H18N2OS — CID 116508181

IUPAC1-(4-methoxyphenyl)-1-methyl-3-propan-2-ylthiourea
SMILESCOc1ccc(N(C)C(=S)NC(C)C)cc1
InChIInChI=1S/C12H18N2OS/c1-9(2)13-12(16)14(3)10-5-7-11(15-4)8-6-10/h5-9H,1-4H3,(H,13,16)
InChIKeyWOMFXQLPGPZZND-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.41
Rot. Bonds3

About 1-(4-methoxyphenyl)-1-methyl-3-propan-2-ylthiourea

1-(4-methoxyphenyl)-1-methyl-3-propan-2-ylthiourea (PubChem CID 116508181) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-1-methyl-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-1-methyl-3-propan-2-ylthiourea
PubChem CID116508181
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-(4-methoxyphenyl)-1-methyl-3-propan-2-ylthiourea
SMILESCOc1ccc(N(C)C(=S)NC(C)C)cc1
InChIInChI=1S/C12H18N2OS/c1-9(2)13-12(16)14(3)10-5-7-11(15-4)8-6-10/h5-9H,1-4H3,(H,13,16)
InChIKeyWOMFXQLPGPZZND-UHFFFAOYSA-N
XLogP2.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
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-methoxyphenyl)-1-methyl-3-phenylthiourea
CID 116508176
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62002877
3,3-dibromo-N-(4-methoxyphenyl)-N,2-dimethylpropanamide
CID 102127116
4-methoxy-N-(4-methoxyphenyl)-N-methylaniline;hydrochloride
CID 175476332
[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(4-methoxyphenoxy)acetate
CID 55750862
1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea
CID 115587822
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828
3-(2,2-dimethoxyethyl)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1-methylthiourea
CID 139617812
(4-methoxyphenyl)-methylcarbamic acid
CID 22047987
1-(4-methoxyphenyl)-1,3-dimethylurea
CID 116655338
bis[4-(4-methoxy-N-methylanilino)phenyl]methanol
CID 139653192
2-[(4-methoxyphenyl)-methylcarbamoyl]butanoic acid
CID 115185896

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-1-methyl-3-propan-2-ylthiourea?
The IUPAC name of 1-(4-methoxyphenyl)-1-methyl-3-propan-2-ylthiourea (CID 116508181) is 1-(4-methoxyphenyl)-1-methyl-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-1-methyl-3-propan-2-ylthiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-1-methyl-3-propan-2-ylthiourea is COc1ccc(N(C)C(=S)NC(C)C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-1-methyl-3-propan-2-ylthiourea?
The InChIKey is WOMFXQLPGPZZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9(2)13-12(16)14(3)10-5-7-11(15-4)8-6-10/h5-9H,1-4H3,(H,13,16).
What are the key properties of 1-(4-methoxyphenyl)-1-methyl-3-propan-2-ylthiourea?
1-(4-methoxyphenyl)-1-methyl-3-propan-2-ylthiourea has a molecular weight of 238.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-1-methyl-3-propan-2-ylthiourea is sourced from PubChem (CID 116508181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).