1-but-2-en-2-yl-3-methyl-1-phenylthiourea

C12H16N2S — CID 144757027

IUPAC1-but-2-en-2-yl-3-methyl-1-phenylthiourea
SMILESCC=C(C)N(C(=S)NC)c1ccccc1
InChIInChI=1S/C12H16N2S/c1-4-10(2)14(12(15)13-3)11-8-6-5-7-9-11/h4-9H,1-3H3,(H,13,15)
InChIKeyWJJDFOGLBXGLGV-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.92
Rot. Bonds2

About 1-but-2-en-2-yl-3-methyl-1-phenylthiourea

1-but-2-en-2-yl-3-methyl-1-phenylthiourea (PubChem CID 144757027) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-but-2-en-2-yl-3-methyl-1-phenylthiourea.

Molecular Properties

Compound Name1-but-2-en-2-yl-3-methyl-1-phenylthiourea
PubChem CID144757027
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name1-but-2-en-2-yl-3-methyl-1-phenylthiourea
SMILESCC=C(C)N(C(=S)NC)c1ccccc1
InChIInChI=1S/C12H16N2S/c1-4-10(2)14(12(15)13-3)11-8-6-5-7-9-11/h4-9H,1-3H3,(H,13,15)
InChIKeyWJJDFOGLBXGLGV-UHFFFAOYSA-N
XLogP2.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-but-2-en-2-yl]-1-phenylhydrazine;ethane
CID 143746169
1,3-dimethyl-1-[N-(phenylcarbamothioyl)anilino]thiourea
CID 88817673
1-methyl-1-phenyl-3-prop-2-enylthiourea
CID 13360327
(E)-N-(benzenecarbonothioyl)-2-methyl-N-phenylbut-2-enamide
CID 14869270
(E)-3-(methylamino)-N-phenylbut-2-enethioamide
CID 13010912
N-[(E)-but-2-en-2-yl]-N-prop-2-enylaniline
CID 142821122
3-butyl-1-methyl-1-phenylthiourea
CID 23446602
1-methyl-1-phenyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 11566945
N-(ethylcarbamothioyl)-N-phenylbenzamide
CID 57059223
1,3-diiodo-1-phenylthiourea
CID 174696304
1-(dimethylamino)-1,3-diphenylthiourea
CID 174700414
1,1-diphenyl-3-propylthiourea
CID 59644427

Frequently Asked Questions

What is the IUPAC name of 1-but-2-en-2-yl-3-methyl-1-phenylthiourea?
The IUPAC name of 1-but-2-en-2-yl-3-methyl-1-phenylthiourea (CID 144757027) is 1-but-2-en-2-yl-3-methyl-1-phenylthiourea.
What is the SMILES notation for 1-but-2-en-2-yl-3-methyl-1-phenylthiourea?
The canonical SMILES for 1-but-2-en-2-yl-3-methyl-1-phenylthiourea is CC=C(C)N(C(=S)NC)c1ccccc1.
What is the InChIKey of 1-but-2-en-2-yl-3-methyl-1-phenylthiourea?
The InChIKey is WJJDFOGLBXGLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-4-10(2)14(12(15)13-3)11-8-6-5-7-9-11/h4-9H,1-3H3,(H,13,15).
What are the key properties of 1-but-2-en-2-yl-3-methyl-1-phenylthiourea?
1-but-2-en-2-yl-3-methyl-1-phenylthiourea has a molecular weight of 220.34 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-en-2-yl-3-methyl-1-phenylthiourea is sourced from PubChem (CID 144757027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).