1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-iodophenyl)thiourea

C11H15IN2O3S — CID 2826249

IUPAC1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-iodophenyl)thiourea
SMILESOCC(CO)(CO)NC(=S)Nc1ccc(I)cc1
InChIInChI=1S/C11H15IN2O3S/c12-8-1-3-9(4-2-8)13-10(18)14-11(5-15,6-16)7-17/h1-4,15-17H,5-7H2,(H2,13,14,18)
InChIKeyAZQVWHJZKSKPAM-UHFFFAOYSA-N
MW382.22 g/mol
LogP0.29
Rot. Bonds5

About 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-iodophenyl)thiourea

1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-iodophenyl)thiourea (PubChem CID 2826249) has the molecular formula C11H15IN2O3S and a molecular weight of 382.22 g/mol. Its IUPAC name is 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-iodophenyl)thiourea.

Molecular Properties

Compound Name1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-iodophenyl)thiourea
PubChem CID2826249
Molecular FormulaC11H15IN2O3S
Molecular Weight382.22 g/mol
Exact Mass381.98
IUPAC Name1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-iodophenyl)thiourea
SMILESOCC(CO)(CO)NC(=S)Nc1ccc(I)cc1
InChIInChI=1S/C11H15IN2O3S/c12-8-1-3-9(4-2-8)13-10(18)14-11(5-15,6-16)7-17/h1-4,15-17H,5-7H2,(H2,13,14,18)
InChIKeyAZQVWHJZKSKPAM-UHFFFAOYSA-N
XLogP0.29
TPSA84.75 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-iodophenyl)-3-(3-methylpentan-3-yl)thiourea
CID 134276561
1-amino-3-(4-iodophenyl)thiourea
CID 2759372
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea
CID 5081972
1-(4-fluoro-3-methylphenyl)-3-(4-iodophenyl)thiourea
CID 53365050
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
N,N'-bis(4-iodophenyl)butanediamide
CID 4250378
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
CID 8626736
N'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-(4-methylphenyl)oxamide
CID 107847359
N-(4-iodophenyl)acetamide
CID 12147
N-[(4-iodophenyl)carbamothioyl]-2-(2-methylphenyl)acetamide
CID 26163737
N-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712821

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-iodophenyl)thiourea?
The IUPAC name of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-iodophenyl)thiourea (CID 2826249) is 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-iodophenyl)thiourea.
What is the SMILES notation for 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-iodophenyl)thiourea?
The canonical SMILES for 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-iodophenyl)thiourea is OCC(CO)(CO)NC(=S)Nc1ccc(I)cc1.
What is the InChIKey of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-iodophenyl)thiourea?
The InChIKey is AZQVWHJZKSKPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O3S/c12-8-1-3-9(4-2-8)13-10(18)14-11(5-15,6-16)7-17/h1-4,15-17H,5-7H2,(H2,13,14,18).
What are the key properties of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-iodophenyl)thiourea?
1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-iodophenyl)thiourea has a molecular weight of 382.22 g/mol, XLogP of 0.29, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-iodophenyl)thiourea is sourced from PubChem (CID 2826249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).