1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylthiourea

C10H20N2OS — CID 115594187

IUPAC1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N(C)CC1CCCO1
InChIInChI=1S/C10H20N2OS/c1-8(2)11-10(14)12(3)7-9-5-4-6-13-9/h8-9H,4-7H2,1-3H3,(H,11,14)
InChIKeyBLHPYPVHSNBSCN-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.38
Rot. Bonds3

About 1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylthiourea

1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylthiourea (PubChem CID 115594187) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylthiourea
PubChem CID115594187
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N(C)CC1CCCO1
InChIInChI=1S/C10H20N2OS/c1-8(2)11-10(14)12(3)7-9-5-4-6-13-9/h8-9H,4-7H2,1-3H3,(H,11,14)
InChIKeyBLHPYPVHSNBSCN-UHFFFAOYSA-N
XLogP1.38
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
CID 110749026
N,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide
CID 61243218
N-methyl-N-(oxolan-2-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 61436099
N,2-dimethyl-N-(oxolan-2-ylmethyl)propanimidamide
CID 63177241
3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61436226
methyl(oxolan-2-ylmethyl)carbamic acid
CID 90935828
1,3-dimethyl-1-(oxolan-2-ylmethyl)urea
CID 115590472
tert-butyl N-[1-[methyl(oxolan-2-ylmethyl)amino]-1-oxopropan-2-yl]carbamate
CID 61436416
N-methyl-N-(oxolan-2-ylmethyl)carbamoyl chloride
CID 79887071
(2S)-1-[methyl(oxolan-2-ylmethyl)amino]propan-2-ol
CID 103935026
2-methyl-3-[methyl(oxan-2-ylmethyl)amino]-3-oxopropanoic acid
CID 114898209
N,N-dimethyl-1-[(2S)-oxolan-2-yl]methanamine
CID 89026085

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylthiourea?
The IUPAC name of 1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylthiourea (CID 115594187) is 1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylthiourea is CC(C)NC(=S)N(C)CC1CCCO1.
What is the InChIKey of 1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylthiourea?
The InChIKey is BLHPYPVHSNBSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-8(2)11-10(14)12(3)7-9-5-4-6-13-9/h8-9H,4-7H2,1-3H3,(H,11,14).
What are the key properties of 1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylthiourea?
1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylthiourea has a molecular weight of 216.35 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylthiourea is sourced from PubChem (CID 115594187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).