1,1-di(butan-2-yl)-3-(2-methoxyethyl)thiourea

C12H26N2OS — CID 19653498

IUPAC1,1-di(butan-2-yl)-3-(2-methoxyethyl)thiourea
SMILESCCC(C)N(C(=S)NCCOC)C(C)CC
InChIInChI=1S/C12H26N2OS/c1-6-10(3)14(11(4)7-2)12(16)13-8-9-15-5/h10-11H,6-9H2,1-5H3,(H,13,16)
InChIKeyMGWDURZPNVHNEO-UHFFFAOYSA-N
MW246.42 g/mol
LogP2.41
Rot. Bonds7

About 1,1-di(butan-2-yl)-3-(2-methoxyethyl)thiourea

1,1-di(butan-2-yl)-3-(2-methoxyethyl)thiourea (PubChem CID 19653498) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 1,1-di(butan-2-yl)-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1,1-di(butan-2-yl)-3-(2-methoxyethyl)thiourea
PubChem CID19653498
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name1,1-di(butan-2-yl)-3-(2-methoxyethyl)thiourea
SMILESCCC(C)N(C(=S)NCCOC)C(C)CC
InChIInChI=1S/C12H26N2OS/c1-6-10(3)14(11(4)7-2)12(16)13-8-9-15-5/h10-11H,6-9H2,1-5H3,(H,13,16)
InChIKeyMGWDURZPNVHNEO-UHFFFAOYSA-N
XLogP2.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1-di(butan-2-yl)-3-(2-methoxyethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methoxyethyl)-1-methyl-1-pentan-3-ylthiourea
CID 115578961
1-ethyl-3-(2-methoxyethyl)-1-(2-methylbutyl)thiourea
CID 115674479
3-(3-methoxypropyl)-1-methyl-1-(2-methylbutyl)thiourea
CID 115620797
3-(2-methoxyethyl)-1-phenyl-1-propan-2-ylthiourea
CID 5176938
1-(2-methoxyethyl)-3-(3-methylbutyl)thiourea
CID 19652189
1-[3-(diethylamino)propyl]-1-ethyl-3-(2-methoxyethyl)thiourea
CID 102992241
1-(2-cyanoethyl)-3-(2-methoxyethyl)-1-(2-methylpropyl)thiourea
CID 115570821
N'-(2-methoxyethyl)ethanedithioamide
CID 12684688
1-(2,3-dimethylbutyl)-3-(2-methoxyethyl)thiourea
CID 115642325
(2S)-2-hydroxy-N-(2-methoxyethyl)butanamide
CID 118219628
1-(dimethylamino)-3-(2-methoxyethyl)thiourea
CID 115570440
1-(1-cyclopropylethyl)-3-(3-methoxypropyl)-1-methylthiourea
CID 115577724

Frequently Asked Questions

What is the IUPAC name of 1,1-di(butan-2-yl)-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1,1-di(butan-2-yl)-3-(2-methoxyethyl)thiourea (CID 19653498) is 1,1-di(butan-2-yl)-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1,1-di(butan-2-yl)-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1,1-di(butan-2-yl)-3-(2-methoxyethyl)thiourea is CCC(C)N(C(=S)NCCOC)C(C)CC.
What is the InChIKey of 1,1-di(butan-2-yl)-3-(2-methoxyethyl)thiourea?
The InChIKey is MGWDURZPNVHNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-6-10(3)14(11(4)7-2)12(16)13-8-9-15-5/h10-11H,6-9H2,1-5H3,(H,13,16).
What are the key properties of 1,1-di(butan-2-yl)-3-(2-methoxyethyl)thiourea?
1,1-di(butan-2-yl)-3-(2-methoxyethyl)thiourea has a molecular weight of 246.42 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(butan-2-yl)-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 19653498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).