1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea

C16H24N2O2S — CID 46762437

IUPAC1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCc1ccc(OCCCC)c(OC)c1
InChIInChI=1S/C16H24N2O2S/c1-4-6-10-20-14-8-7-13(11-15(14)19-3)12-18-16(21)17-9-5-2/h5,7-8,11H,2,4,6,9-10,12H2,1,3H3,(H2,17,18,21)
InChIKeyBNPXETQBMGYIKG-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.02
Rot. Bonds9

About 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea

1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea (PubChem CID 46762437) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea
PubChem CID46762437
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCc1ccc(OCCCC)c(OC)c1
InChIInChI=1S/C16H24N2O2S/c1-4-6-10-20-14-8-7-13(11-15(14)19-3)12-18-16(21)17-9-5-2/h5,7-8,11H,2,4,6,9-10,12H2,1,3H3,(H2,17,18,21)
InChIKeyBNPXETQBMGYIKG-UHFFFAOYSA-N
XLogP3.02
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chloro-4-methoxyphenyl)methyl]-3-prop-2-enylthiourea
CID 4601846
1-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085781
1-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695033
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791036
1-butoxy-2-methoxy-4-prop-2-enylbenzene
CID 3019586
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
(E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 46762691
N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2,4-dichlorobenzamide
CID 46762566
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide
CID 54777257
5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide
CID 46762654
2-methoxy-1-pentoxy-4-prop-2-enylbenzene
CID 3024287
2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119284589

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea (CID 46762437) is 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea is C=CCNC(=S)NCc1ccc(OCCCC)c(OC)c1.
What is the InChIKey of 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea?
The InChIKey is BNPXETQBMGYIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-4-6-10-20-14-8-7-13(11-15(14)19-3)12-18-16(21)17-9-5-2/h5,7-8,11H,2,4,6,9-10,12H2,1,3H3,(H2,17,18,21).
What are the key properties of 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea?
1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea has a molecular weight of 308.45 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 46762437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).