1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea

C14H20N2S — CID 4664118

IUPAC1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea
SMILESC=C(C)CNC(=S)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C14H20N2S/c1-9(2)8-15-14(17)16-13-11(4)6-10(3)7-12(13)5/h6-7H,1,8H2,2-5H3,(H2,15,16,17)
InChIKeyRFIHBDDFFLRPBE-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.47
Rot. Bonds3

About 1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea

1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea (PubChem CID 4664118) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea
PubChem CID4664118
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea
SMILESC=C(C)CNC(=S)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C14H20N2S/c1-9(2)8-15-14(17)16-13-11(4)6-10(3)7-12(13)5/h6-7H,1,8H2,2-5H3,(H2,15,16,17)
InChIKeyRFIHBDDFFLRPBE-UHFFFAOYSA-N
XLogP3.47
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea
CID 15113012
1,3-bis(2,4,6-trimethylphenyl)thiourea
CID 2307469
2-(ethylcarbamothioylamino)-N-(2,4,6-trimethylphenyl)acetamide
CID 8676937
1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea
CID 8625821
1-(2-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea
CID 8669073
1-(2-bromo-4,6-dimethylphenyl)-3-propylthiourea
CID 116509578
(2,4,6-trimethylphenyl)thiourea
CID 2731118
ethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate
CID 8626436
N-(2-amino-2-sulfanylideneethyl)-N'-(2,4,6-trimethylphenyl)oxamide
CID 43316123
1-(2-methylprop-2-enyl)-3-(4-methylsulfanylphenyl)thiourea
CID 8564789
1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea
CID 163670813
1-(2-methylprop-2-enyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
CID 4243256

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea (CID 4664118) is 1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea is C=C(C)CNC(=S)Nc1c(C)cc(C)cc1C.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea?
The InChIKey is RFIHBDDFFLRPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-9(2)8-15-14(17)16-13-11(4)6-10(3)7-12(13)5/h6-7H,1,8H2,2-5H3,(H2,15,16,17).
What are the key properties of 1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea?
1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea has a molecular weight of 248.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3-(2,4,6-trimethylphenyl)thiourea is sourced from PubChem (CID 4664118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).