3-(3-methyl-2-propan-2-ylbut-2-enyl)-1,1-di(propan-2-yl)thiourea

C15H30N2S — CID 58801028

IUPAC3-(3-methyl-2-propan-2-ylbut-2-enyl)-1,1-di(propan-2-yl)thiourea
SMILESCC(C)=C(CNC(=S)N(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C15H30N2S/c1-10(2)14(11(3)4)9-16-15(18)17(12(5)6)13(7)8/h10,12-13H,9H2,1-8H3,(H,16,18)
InChIKeyLECDEDQUYLLUGJ-UHFFFAOYSA-N
MW270.49 g/mol
LogP3.97
Rot. Bonds5

About 3-(3-methyl-2-propan-2-ylbut-2-enyl)-1,1-di(propan-2-yl)thiourea

3-(3-methyl-2-propan-2-ylbut-2-enyl)-1,1-di(propan-2-yl)thiourea (PubChem CID 58801028) has the molecular formula C15H30N2S and a molecular weight of 270.49 g/mol. Its IUPAC name is 3-(3-methyl-2-propan-2-ylbut-2-enyl)-1,1-di(propan-2-yl)thiourea.

Molecular Properties

Compound Name3-(3-methyl-2-propan-2-ylbut-2-enyl)-1,1-di(propan-2-yl)thiourea
PubChem CID58801028
Molecular FormulaC15H30N2S
Molecular Weight270.49 g/mol
Exact Mass270.21
IUPAC Name3-(3-methyl-2-propan-2-ylbut-2-enyl)-1,1-di(propan-2-yl)thiourea
SMILESCC(C)=C(CNC(=S)N(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C15H30N2S/c1-10(2)14(11(3)4)9-16-15(18)17(12(5)6)13(7)8/h10,12-13H,9H2,1-8H3,(H,16,18)
InChIKeyLECDEDQUYLLUGJ-UHFFFAOYSA-N
XLogP3.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
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-(3-Methyl-2-propan-2-ylbut-2-enyl)-3-propan-2-ylthiourea
CID 58801026
5-Ethyl-4-(ethylamino)-3,6-dimethyl-1,4-dihydropyrimidine-2-thione
CID 163986956
N,3,5-trimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 130668461
4-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 130748557
N-ethyl-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carbothioamide
CID 131155835
4-(2-aminoethyl)-5-ethyl-3-(3-methylbutyl)-1H-imidazole-2-thione
CID 143790237

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-propan-2-ylbut-2-enyl)-1,1-di(propan-2-yl)thiourea?
The IUPAC name of 3-(3-methyl-2-propan-2-ylbut-2-enyl)-1,1-di(propan-2-yl)thiourea (CID 58801028) is 3-(3-methyl-2-propan-2-ylbut-2-enyl)-1,1-di(propan-2-yl)thiourea.
What is the SMILES notation for 3-(3-methyl-2-propan-2-ylbut-2-enyl)-1,1-di(propan-2-yl)thiourea?
The canonical SMILES for 3-(3-methyl-2-propan-2-ylbut-2-enyl)-1,1-di(propan-2-yl)thiourea is CC(C)=C(CNC(=S)N(C(C)C)C(C)C)C(C)C.
What is the InChIKey of 3-(3-methyl-2-propan-2-ylbut-2-enyl)-1,1-di(propan-2-yl)thiourea?
The InChIKey is LECDEDQUYLLUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2S/c1-10(2)14(11(3)4)9-16-15(18)17(12(5)6)13(7)8/h10,12-13H,9H2,1-8H3,(H,16,18).
What are the key properties of 3-(3-methyl-2-propan-2-ylbut-2-enyl)-1,1-di(propan-2-yl)thiourea?
3-(3-methyl-2-propan-2-ylbut-2-enyl)-1,1-di(propan-2-yl)thiourea has a molecular weight of 270.49 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-propan-2-ylbut-2-enyl)-1,1-di(propan-2-yl)thiourea is sourced from PubChem (CID 58801028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).