1-(4-iodophenyl)-3-(3-methylpentan-3-yl)thiourea

C13H19IN2S — CID 134276561

IUPAC1-(4-iodophenyl)-3-(3-methylpentan-3-yl)thiourea
SMILESCCC(C)(CC)NC(=S)Nc1ccc(I)cc1
InChIInChI=1S/C13H19IN2S/c1-4-13(3,5-2)16-12(17)15-11-8-6-10(14)7-9-11/h6-9H,4-5H2,1-3H3,(H2,15,16,17)
InChIKeyQJFDTGXUHMVBDU-UHFFFAOYSA-N
MW362.28 g/mol
LogP4.16
Rot. Bonds4

About 1-(4-iodophenyl)-3-(3-methylpentan-3-yl)thiourea

1-(4-iodophenyl)-3-(3-methylpentan-3-yl)thiourea (PubChem CID 134276561) has the molecular formula C13H19IN2S and a molecular weight of 362.28 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-(3-methylpentan-3-yl)thiourea.

Molecular Properties

Compound Name1-(4-iodophenyl)-3-(3-methylpentan-3-yl)thiourea
PubChem CID134276561
Molecular FormulaC13H19IN2S
Molecular Weight362.28 g/mol
Exact Mass362.03
IUPAC Name1-(4-iodophenyl)-3-(3-methylpentan-3-yl)thiourea
SMILESCCC(C)(CC)NC(=S)Nc1ccc(I)cc1
InChIInChI=1S/C13H19IN2S/c1-4-13(3,5-2)16-12(17)15-11-8-6-10(14)7-9-11/h6-9H,4-5H2,1-3H3,(H2,15,16,17)
InChIKeyQJFDTGXUHMVBDU-UHFFFAOYSA-N
XLogP4.16
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-iodophenyl)-3-(3-methylpentan-3-yl)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-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-iodophenyl)thiourea
CID 2826249
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea
CID 5081972
1-amino-3-(4-iodophenyl)thiourea
CID 2759372
1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652777
1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 17279719
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
N-[(4-iodophenyl)methyl]-3-methylpentan-3-amine
CID 106328638
1-(4-fluoro-3-methylphenyl)-3-(4-iodophenyl)thiourea
CID 53365050
1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 7933553
1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652794
1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea
CID 100582036
2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid
CID 124749051

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-(3-methylpentan-3-yl)thiourea?
The IUPAC name of 1-(4-iodophenyl)-3-(3-methylpentan-3-yl)thiourea (CID 134276561) is 1-(4-iodophenyl)-3-(3-methylpentan-3-yl)thiourea.
What is the SMILES notation for 1-(4-iodophenyl)-3-(3-methylpentan-3-yl)thiourea?
The canonical SMILES for 1-(4-iodophenyl)-3-(3-methylpentan-3-yl)thiourea is CCC(C)(CC)NC(=S)Nc1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-3-(3-methylpentan-3-yl)thiourea?
The InChIKey is QJFDTGXUHMVBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2S/c1-4-13(3,5-2)16-12(17)15-11-8-6-10(14)7-9-11/h6-9H,4-5H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(4-iodophenyl)-3-(3-methylpentan-3-yl)thiourea?
1-(4-iodophenyl)-3-(3-methylpentan-3-yl)thiourea has a molecular weight of 362.28 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-3-(3-methylpentan-3-yl)thiourea is sourced from PubChem (CID 134276561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).