1,1-bis(3-methylbutoxy)-3-phenylthiourea

C17H28N2O2S — CID 141229065

IUPAC1,1-bis(3-methylbutoxy)-3-phenylthiourea
SMILESCC(C)CCON(OCCC(C)C)C(=S)Nc1ccccc1
InChIInChI=1S/C17H28N2O2S/c1-14(2)10-12-20-19(21-13-11-15(3)4)17(22)18-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,18,22)
InChIKeyHNYGPDVVUGRYLD-UHFFFAOYSA-N
MW324.49 g/mol
LogP4.64
Rot. Bonds9

About 1,1-bis(3-methylbutoxy)-3-phenylthiourea

1,1-bis(3-methylbutoxy)-3-phenylthiourea (PubChem CID 141229065) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 1,1-bis(3-methylbutoxy)-3-phenylthiourea.

Molecular Properties

Compound Name1,1-bis(3-methylbutoxy)-3-phenylthiourea
PubChem CID141229065
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name1,1-bis(3-methylbutoxy)-3-phenylthiourea
SMILESCC(C)CCON(OCCC(C)C)C(=S)Nc1ccccc1
InChIInChI=1S/C17H28N2O2S/c1-14(2)10-12-20-19(21-13-11-15(3)4)17(22)18-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,18,22)
InChIKeyHNYGPDVVUGRYLD-UHFFFAOYSA-N
XLogP4.64
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1-bis(3-methylbutoxy)-3-phenylthiourea 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-methylbutyl N-phenylcarbamate
CID 69480810
1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea
CID 116508176
(2S)-4-methyl-2-[methyl(phenylcarbamothioyl)amino]pentanamide
CID 118906998
1,1-dibutyl-3-phenylthiourea
CID 3101699
1-[(2-fluorophenyl)methyl]-1-(2-hydroxypropyl)-3-phenylthiourea
CID 4911755
1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea
CID 3380711
1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea
CID 4940469
1-amino-2-(5-methylhexan-2-yl)-3-phenylguanidine
CID 116515342
1-[(1R)-1-(4-methoxyphenyl)-2-phenylethyl]-1-methyl-3-phenylthiourea
CID 7328313
N-(4-anilinophenyl)-4-(3-methylbutoxy)benzamide
CID 4948110
3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea
CID 2386179
1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 19653213

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3-methylbutoxy)-3-phenylthiourea?
The IUPAC name of 1,1-bis(3-methylbutoxy)-3-phenylthiourea (CID 141229065) is 1,1-bis(3-methylbutoxy)-3-phenylthiourea.
What is the SMILES notation for 1,1-bis(3-methylbutoxy)-3-phenylthiourea?
The canonical SMILES for 1,1-bis(3-methylbutoxy)-3-phenylthiourea is CC(C)CCON(OCCC(C)C)C(=S)Nc1ccccc1.
What is the InChIKey of 1,1-bis(3-methylbutoxy)-3-phenylthiourea?
The InChIKey is HNYGPDVVUGRYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-14(2)10-12-20-19(21-13-11-15(3)4)17(22)18-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,18,22).
What are the key properties of 1,1-bis(3-methylbutoxy)-3-phenylthiourea?
1,1-bis(3-methylbutoxy)-3-phenylthiourea has a molecular weight of 324.49 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3-methylbutoxy)-3-phenylthiourea is sourced from PubChem (CID 141229065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).