1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea

C13H18N2OS — CID 3452580

IUPAC1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NCc1ccc(OC)cc1
InChIInChI=1S/C13H18N2OS/c1-10(2)8-14-13(17)15-9-11-4-6-12(16-3)7-5-11/h4-7H,1,8-9H2,2-3H3,(H2,14,15,17)
InChIKeyMLDUMASQLJKVEJ-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.24
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea

1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea (PubChem CID 3452580) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea
PubChem CID3452580
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NCc1ccc(OC)cc1
InChIInChI=1S/C13H18N2OS/c1-10(2)8-14-13(17)15-9-11-4-6-12(16-3)7-5-11/h4-7H,1,8-9H2,2-3H3,(H2,14,15,17)
InChIKeyMLDUMASQLJKVEJ-UHFFFAOYSA-N
XLogP2.24
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 8678641
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
1-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-(2-methylprop-2-enyl)thiourea
CID 9216061
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 3854611
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8743081
2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium
CID 8743080
3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea
CID 15366755
1-anilino-3-[(4-methoxyphenyl)methyl]thiourea
CID 4850556
1-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-3-(2-methylprop-2-enyl)thiourea
CID 6188253
1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 74227845

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea (CID 3452580) is 1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)NCc1ccc(OC)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is MLDUMASQLJKVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10(2)8-14-13(17)15-9-11-4-6-12(16-3)7-5-11/h4-7H,1,8-9H2,2-3H3,(H2,14,15,17).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea?
1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 250.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 3452580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).