1-(4-iodo-2-methylphenyl)-3-(2-propan-2-ylphenyl)thiourea

C17H19IN2S — CID 2444077

IUPAC1-(4-iodo-2-methylphenyl)-3-(2-propan-2-ylphenyl)thiourea
SMILESCc1cc(I)ccc1NC(=S)Nc1ccccc1C(C)C
InChIInChI=1S/C17H19IN2S/c1-11(2)14-6-4-5-7-16(14)20-17(21)19-15-9-8-13(18)10-12(15)3/h4-11H,1-3H3,(H2,19,20,21)
InChIKeyHVVOHUCVTRGXKX-UHFFFAOYSA-N
MW410.32 g/mol
LogP5.53
Rot. Bonds3

About 1-(4-iodo-2-methylphenyl)-3-(2-propan-2-ylphenyl)thiourea

1-(4-iodo-2-methylphenyl)-3-(2-propan-2-ylphenyl)thiourea (PubChem CID 2444077) has the molecular formula C17H19IN2S and a molecular weight of 410.32 g/mol. Its IUPAC name is 1-(4-iodo-2-methylphenyl)-3-(2-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-iodo-2-methylphenyl)-3-(2-propan-2-ylphenyl)thiourea
PubChem CID2444077
Molecular FormulaC17H19IN2S
Molecular Weight410.32 g/mol
Exact Mass410.03
IUPAC Name1-(4-iodo-2-methylphenyl)-3-(2-propan-2-ylphenyl)thiourea
SMILESCc1cc(I)ccc1NC(=S)Nc1ccccc1C(C)C
InChIInChI=1S/C17H19IN2S/c1-11(2)14-6-4-5-7-16(14)20-17(21)19-15-9-8-13(18)10-12(15)3/h4-11H,1-3H3,(H2,19,20,21)
InChIKeyHVVOHUCVTRGXKX-UHFFFAOYSA-N
XLogP5.53
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.32
LogP ≤ 55.53
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'}

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Related Compounds

1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea
CID 2421699
1-(4-iodo-2-methylphenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
CID 108878706
N-(2-propan-2-ylphenyl)ethanethioamide
CID 123184700
1-ethyl-3-(2-propan-2-ylphenyl)thiourea
CID 8626597
1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea
CID 43384666
fluoro-[2-(4-iodo-2-methylanilino)phenyl]methanol
CID 151515953
N-(4-iodo-2-methylphenyl)-2-methylbutanamide
CID 46511135
N-(2,4-dimethylphenyl)-2,2-dimethyl-N'-(2-propan-2-ylphenyl)propanediamide
CID 108967800
1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304
N-(4-iodo-2-methylphenyl)-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30268575
1,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)thiourea
CID 3757180
1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea
CID 17284164

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodo-2-methylphenyl)-3-(2-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(4-iodo-2-methylphenyl)-3-(2-propan-2-ylphenyl)thiourea (CID 2444077) is 1-(4-iodo-2-methylphenyl)-3-(2-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(4-iodo-2-methylphenyl)-3-(2-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(4-iodo-2-methylphenyl)-3-(2-propan-2-ylphenyl)thiourea is Cc1cc(I)ccc1NC(=S)Nc1ccccc1C(C)C.
What is the InChIKey of 1-(4-iodo-2-methylphenyl)-3-(2-propan-2-ylphenyl)thiourea?
The InChIKey is HVVOHUCVTRGXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN2S/c1-11(2)14-6-4-5-7-16(14)20-17(21)19-15-9-8-13(18)10-12(15)3/h4-11H,1-3H3,(H2,19,20,21).
What are the key properties of 1-(4-iodo-2-methylphenyl)-3-(2-propan-2-ylphenyl)thiourea?
1-(4-iodo-2-methylphenyl)-3-(2-propan-2-ylphenyl)thiourea has a molecular weight of 410.32 g/mol, XLogP of 5.53, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-2-methylphenyl)-3-(2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 2444077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).