1-(2-methylpropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea

C11H22N2S2 — CID 115693770

IUPAC1-(2-methylpropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea
SMILESCC(C)CNC(=S)NCC1(C)CCCS1
InChIInChI=1S/C11H22N2S2/c1-9(2)7-12-10(14)13-8-11(3)5-4-6-15-11/h9H,4-8H2,1-3H3,(H2,12,13,14)
InChIKeyRTKMLTUGQXHFPS-UHFFFAOYSA-N
MW246.44 g/mol
LogP2.39
Rot. Bonds4

About 1-(2-methylpropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea

1-(2-methylpropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea (PubChem CID 115693770) has the molecular formula C11H22N2S2 and a molecular weight of 246.44 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea
PubChem CID115693770
Molecular FormulaC11H22N2S2
Molecular Weight246.44 g/mol
Exact Mass246.12
IUPAC Name1-(2-methylpropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea
SMILESCC(C)CNC(=S)NCC1(C)CCCS1
InChIInChI=1S/C11H22N2S2/c1-9(2)7-12-10(14)13-8-11(3)5-4-6-15-11/h9H,4-8H2,1-3H3,(H2,12,13,14)
InChIKeyRTKMLTUGQXHFPS-UHFFFAOYSA-N
XLogP2.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-methylcyclopentyl)methyl]-3-(2-methylpropyl)thiourea
CID 115618766
1-[(2-methylthiolan-2-yl)methyl]-3-phenylthiourea
CID 115693774
1-(3-ethoxypropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea
CID 115693766
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid
CID 114898811
1-[(2-methyloxolan-2-yl)methyl]-3-(2-methylpropyl)thiourea
CID 115687378
1-(1-methylcyclopentyl)-3-(2-methylpropyl)thiourea
CID 115593471
1-[[1-(dimethylamino)cyclobutyl]methyl]-3-(2-methylpropyl)thiourea
CID 105413208
1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid
CID 80744273
2-methyl-N-[(2-methylthiolan-2-yl)methyl]butan-1-amine
CID 80722889
2-[(2-methylthiolan-2-yl)methylamino]propanoic acid
CID 80721632

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea?
The IUPAC name of 1-(2-methylpropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea (CID 115693770) is 1-(2-methylpropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea.
What is the SMILES notation for 1-(2-methylpropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea?
The canonical SMILES for 1-(2-methylpropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea is CC(C)CNC(=S)NCC1(C)CCCS1.
What is the InChIKey of 1-(2-methylpropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea?
The InChIKey is RTKMLTUGQXHFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S2/c1-9(2)7-12-10(14)13-8-11(3)5-4-6-15-11/h9H,4-8H2,1-3H3,(H2,12,13,14).
What are the key properties of 1-(2-methylpropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea?
1-(2-methylpropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea has a molecular weight of 246.44 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea is sourced from PubChem (CID 115693770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).