1-ethyl-1,3-bis(3-methylbutyl)thiourea

C13H28N2S — CID 176585048

IUPAC1-ethyl-1,3-bis(3-methylbutyl)thiourea
SMILESCCN(CCC(C)C)C(=S)NCCC(C)C
InChIInChI=1S/C13H28N2S/c1-6-15(10-8-12(4)5)13(16)14-9-7-11(2)3/h11-12H,6-10H2,1-5H3,(H,14,16)
InChIKeyVOVNGBAQMUVJIP-UHFFFAOYSA-N
MW244.45 g/mol
LogP3.28
Rot. Bonds7

About 1-ethyl-1,3-bis(3-methylbutyl)thiourea

1-ethyl-1,3-bis(3-methylbutyl)thiourea (PubChem CID 176585048) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is 1-ethyl-1,3-bis(3-methylbutyl)thiourea.

Molecular Properties

Compound Name1-ethyl-1,3-bis(3-methylbutyl)thiourea
PubChem CID176585048
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Name1-ethyl-1,3-bis(3-methylbutyl)thiourea
SMILESCCN(CCC(C)C)C(=S)NCCC(C)C
InChIInChI=1S/C13H28N2S/c1-6-15(10-8-12(4)5)13(16)14-9-7-11(2)3/h11-12H,6-10H2,1-5H3,(H,14,16)
InChIKeyVOVNGBAQMUVJIP-UHFFFAOYSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-ethyl-1,3-bis(3-methylbutyl)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

1-butyl-1-ethyl-3-(2-methylpropyl)thiourea
CID 115570265
1-ethyl-3-(2-methoxyethyl)-1-(2-methylbutyl)thiourea
CID 115674479
2-[ethyl(3-methylbutylcarbamoyl)amino]acetic acid
CID 61184764
1-(2-ethoxyethyl)-1-ethyl-3-propylthiourea
CID 115618052
3-[ethyl(3-methylbutylcarbamoyl)amino]-2-methylpropanoic acid
CID 62852278
N'-[2-(diethylamino)ethyl]-N-(3-methylbutyl)oxamide
CID 108522253
1-(2-cyanopropyl)-1-ethyl-3-(2-methylpropyl)thiourea
CID 115594227
1-butyl-1-ethyl-3-(3-methoxypropyl)thiourea
CID 115570268
1,1,3-tris(2-methylpropyl)thiourea
CID 19653244
1-(2-methoxyethyl)-3-(3-methoxypropyl)-1-(2-methylpropyl)thiourea
CID 115579212
1-[3-(diethylamino)propyl]-1-ethyl-3-(2-methoxyethyl)thiourea
CID 102992241
1-[3-(diethylamino)propyl]-1-ethyl-3-(3-methoxypropyl)thiourea
CID 102992244

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1,3-bis(3-methylbutyl)thiourea?
The IUPAC name of 1-ethyl-1,3-bis(3-methylbutyl)thiourea (CID 176585048) is 1-ethyl-1,3-bis(3-methylbutyl)thiourea.
What is the SMILES notation for 1-ethyl-1,3-bis(3-methylbutyl)thiourea?
The canonical SMILES for 1-ethyl-1,3-bis(3-methylbutyl)thiourea is CCN(CCC(C)C)C(=S)NCCC(C)C.
What is the InChIKey of 1-ethyl-1,3-bis(3-methylbutyl)thiourea?
The InChIKey is VOVNGBAQMUVJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-6-15(10-8-12(4)5)13(16)14-9-7-11(2)3/h11-12H,6-10H2,1-5H3,(H,14,16).
What are the key properties of 1-ethyl-1,3-bis(3-methylbutyl)thiourea?
1-ethyl-1,3-bis(3-methylbutyl)thiourea has a molecular weight of 244.45 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,3-bis(3-methylbutyl)thiourea is sourced from PubChem (CID 176585048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).