1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea

C13H20N2OS — CID 43911227

IUPAC1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
SMILESCCNC(=S)NCc1ccc(OC(C)C)cc1
InChIInChI=1S/C13H20N2OS/c1-4-14-13(17)15-9-11-5-7-12(8-6-11)16-10(2)3/h5-8,10H,4,9H2,1-3H3,(H2,14,15,17)
InChIKeyBMUBQUGGIPDSOP-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.46
Rot. Bonds5

About 1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea

1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea (PubChem CID 43911227) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
PubChem CID43911227
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
SMILESCCNC(=S)NCc1ccc(OC(C)C)cc1
InChIInChI=1S/C13H20N2OS/c1-4-14-13(17)15-9-11-5-7-12(8-6-11)16-10(2)3/h5-8,10H,4,9H2,1-3H3,(H2,14,15,17)
InChIKeyBMUBQUGGIPDSOP-UHFFFAOYSA-N
XLogP2.46
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]propanamide
CID 43911226
1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 58752930
1-[(4-bromophenyl)methyl]-3-ethylthiourea
CID 115617009
1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea
CID 47512467
1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100636414
1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100635759
1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100636081
1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100627186
1-[(4-propan-2-yloxyphenyl)methyl]-3-propylurea
CID 47218923
1,3-bis[(4-butoxyphenyl)methyl]thiourea
CID 3095518
2-ethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911235
1-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 47216205

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
The IUPAC name of 1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea (CID 43911227) is 1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
The canonical SMILES for 1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea is CCNC(=S)NCc1ccc(OC(C)C)cc1.
What is the InChIKey of 1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
The InChIKey is BMUBQUGGIPDSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-4-14-13(17)15-9-11-5-7-12(8-6-11)16-10(2)3/h5-8,10H,4,9H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea has a molecular weight of 252.38 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea is sourced from PubChem (CID 43911227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).