1-(2-methylprop-2-enyl)-3-(4-methylsulfanylphenyl)thiourea

C12H16N2S2 — CID 8564789

IUPAC1-(2-methylprop-2-enyl)-3-(4-methylsulfanylphenyl)thiourea
SMILESC=C(C)CNC(=S)Nc1ccc(SC)cc1
InChIInChI=1S/C12H16N2S2/c1-9(2)8-13-12(15)14-10-4-6-11(16-3)7-5-10/h4-7H,1,8H2,2-3H3,(H2,13,14,15)
InChIKeyPVWNJLMKWGTOHJ-UHFFFAOYSA-N
MW252.41 g/mol
LogP3.27
Rot. Bonds4

About 1-(2-methylprop-2-enyl)-3-(4-methylsulfanylphenyl)thiourea

1-(2-methylprop-2-enyl)-3-(4-methylsulfanylphenyl)thiourea (PubChem CID 8564789) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-(4-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-(4-methylsulfanylphenyl)thiourea
PubChem CID8564789
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC Name1-(2-methylprop-2-enyl)-3-(4-methylsulfanylphenyl)thiourea
SMILESC=C(C)CNC(=S)Nc1ccc(SC)cc1
InChIInChI=1S/C12H16N2S2/c1-9(2)8-13-12(15)14-10-4-6-11(16-3)7-5-10/h4-7H,1,8H2,2-3H3,(H2,13,14,15)
InChIKeyPVWNJLMKWGTOHJ-UHFFFAOYSA-N
XLogP3.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 53.27
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-methylsulfanylphenyl)-3-propylthiourea
CID 115573736
1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea
CID 3625084
1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea
CID 8619092
1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 8619418
1-(furan-2-ylmethyl)-3-(4-methylsulfanylphenyl)thiourea
CID 8564804
(4-methylsulfanylphenyl)carbamodithioic acid
CID 134086802
1-(2,5-difluorophenyl)-3-(2-methylprop-2-enyl)thiourea
CID 8668962
1-(2-chloro-4-fluorophenyl)-3-(2-methylprop-2-enyl)thiourea
CID 8669073
1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8564807
1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea
CID 6539187
1-[4-(furan-2-ylmethylsulfamoyl)phenyl]-3-(2-methylprop-2-enyl)thiourea
CID 25035237
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-(4-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-(4-methylsulfanylphenyl)thiourea (CID 8564789) is 1-(2-methylprop-2-enyl)-3-(4-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-(4-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-(4-methylsulfanylphenyl)thiourea is C=C(C)CNC(=S)Nc1ccc(SC)cc1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-(4-methylsulfanylphenyl)thiourea?
The InChIKey is PVWNJLMKWGTOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c1-9(2)8-13-12(15)14-10-4-6-11(16-3)7-5-10/h4-7H,1,8H2,2-3H3,(H2,13,14,15).
What are the key properties of 1-(2-methylprop-2-enyl)-3-(4-methylsulfanylphenyl)thiourea?
1-(2-methylprop-2-enyl)-3-(4-methylsulfanylphenyl)thiourea has a molecular weight of 252.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3-(4-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 8564789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).