3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea

C14H18N2OS — CID 2362157

IUPAC3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)Nc1ccc(OC)cc1
InChIInChI=1S/C14H18N2OS/c1-4-10-16(11-5-2)14(18)15-12-6-8-13(17-3)9-7-12/h4-9H,1-2,10-11H2,3H3,(H,15,18)
InChIKeyLFERZPIKJZQGMN-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.07
Rot. Bonds6

About 3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea

3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea (PubChem CID 2362157) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea
PubChem CID2362157
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea
SMILESC=CCN(CC=C)C(=S)Nc1ccc(OC)cc1
InChIInChI=1S/C14H18N2OS/c1-4-10-16(11-5-2)14(18)15-12-6-8-13(17-3)9-7-12/h4-9H,1-2,10-11H2,3H3,(H,15,18)
InChIKeyLFERZPIKJZQGMN-UHFFFAOYSA-N
XLogP3.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
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

3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 19653074
3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356
3-(2-methoxy-5-methylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 970405
1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4169463
3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-propylthiourea
CID 9217139
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 5201041
1-(diethylcarbamothioyl)-3-(4-methoxyphenyl)urea
CID 3763474
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea
CID 4983571
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4687198
N'-(4-methoxyphenyl)-N-prop-2-enyloxamide
CID 3102348
3-[(4-methoxyphenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108868165
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4173822

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea?
The IUPAC name of 3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea (CID 2362157) is 3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea.
What is the SMILES notation for 3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea?
The canonical SMILES for 3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea is C=CCN(CC=C)C(=S)Nc1ccc(OC)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea?
The InChIKey is LFERZPIKJZQGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-4-10-16(11-5-2)14(18)15-12-6-8-13(17-3)9-7-12/h4-9H,1-2,10-11H2,3H3,(H,15,18).
What are the key properties of 3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea?
3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea has a molecular weight of 262.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1,1-bis(prop-2-enyl)thiourea is sourced from PubChem (CID 2362157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).