1-(5-methoxy-2-methylphenyl)-3-prop-2-enylthiourea

C12H16N2OS — CID 4124759

IUPAC1-(5-methoxy-2-methylphenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cc(OC)ccc1C
InChIInChI=1S/C12H16N2OS/c1-4-7-13-12(16)14-11-8-10(15-3)6-5-9(11)2/h4-6,8H,1,7H2,2-3H3,(H2,13,14,16)
InChIKeyBBIFQKVFEAAZDP-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.48
Rot. Bonds4

About 1-(5-methoxy-2-methylphenyl)-3-prop-2-enylthiourea

1-(5-methoxy-2-methylphenyl)-3-prop-2-enylthiourea (PubChem CID 4124759) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-(5-methoxy-2-methylphenyl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(5-methoxy-2-methylphenyl)-3-prop-2-enylthiourea
PubChem CID4124759
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name1-(5-methoxy-2-methylphenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cc(OC)ccc1C
InChIInChI=1S/C12H16N2OS/c1-4-7-13-12(16)14-11-8-10(15-3)6-5-9(11)2/h4-6,8H,1,7H2,2-3H3,(H2,13,14,16)
InChIKeyBBIFQKVFEAAZDP-UHFFFAOYSA-N
XLogP2.48
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.48
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-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
CID 8620453
1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea
CID 8624786
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea
CID 9218072
1-(2,6-dimethylphenyl)-3-prop-2-enylthiourea
CID 5200101
N,N'-bis(5-methoxy-2-methylphenyl)decanediamide
CID 10670784
1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea
CID 26169463
1-(2-fluoro-5-methoxyphenyl)-3-propylthiourea
CID 115687541
methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 92512411
N-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide
CID 8660268
N-[(2,5-dimethylphenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 916544
1-(4-methoxy-2-methylphenyl)-3-(2-methylphenyl)thiourea
CID 19678122
1-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea
CID 2172587

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-methylphenyl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(5-methoxy-2-methylphenyl)-3-prop-2-enylthiourea (CID 4124759) is 1-(5-methoxy-2-methylphenyl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(5-methoxy-2-methylphenyl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(5-methoxy-2-methylphenyl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1cc(OC)ccc1C.
What is the InChIKey of 1-(5-methoxy-2-methylphenyl)-3-prop-2-enylthiourea?
The InChIKey is BBIFQKVFEAAZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-4-7-13-12(16)14-11-8-10(15-3)6-5-9(11)2/h4-6,8H,1,7H2,2-3H3,(H2,13,14,16).
What are the key properties of 1-(5-methoxy-2-methylphenyl)-3-prop-2-enylthiourea?
1-(5-methoxy-2-methylphenyl)-3-prop-2-enylthiourea has a molecular weight of 236.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-methylphenyl)-3-prop-2-enylthiourea is sourced from PubChem (CID 4124759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).