1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea

C15H22N2OS — CID 26169447

IUPAC1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C15H22N2OS/c1-4-10-16-15(19)17-13-5-7-14(8-6-13)18-11-9-12(2)3/h4-8,12H,1,9-11H2,2-3H3,(H2,16,17,19)
InChIKeyBWHNKGFJOZXXBK-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.58
Rot. Bonds7

About 1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea

1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea (PubChem CID 26169447) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea
PubChem CID26169447
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C15H22N2OS/c1-4-10-16-15(19)17-13-5-7-14(8-6-13)18-11-9-12(2)3/h4-8,12H,1,9-11H2,2-3H3,(H2,16,17,19)
InChIKeyBWHNKGFJOZXXBK-UHFFFAOYSA-N
XLogP3.58
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.58
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-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea
CID 26169463
1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
CID 8620453
2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide
CID 4950054
1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea
CID 8679715
1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100584082
1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea
CID 163441705
ethyl (E)-4-[[4-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6235226
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4950008
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-methylphenyl)acetamide
CID 26163959

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea (CID 26169447) is 1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(OCCC(C)C)cc1.
What is the InChIKey of 1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea?
The InChIKey is BWHNKGFJOZXXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-4-10-16-15(19)17-13-5-7-14(8-6-13)18-11-9-12(2)3/h4-8,12H,1,9-11H2,2-3H3,(H2,16,17,19).
What are the key properties of 1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea?
1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea has a molecular weight of 278.42 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 26169447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).