(2-cyano-4-iodophenyl)thiourea

C8H6IN3S — CID 91875522

IUPAC(2-cyano-4-iodophenyl)thiourea
SMILESN#Cc1cc(I)ccc1NC(N)=S
InChIInChI=1S/C8H6IN3S/c9-6-1-2-7(12-8(11)13)5(3-6)4-10/h1-3H,(H3,11,12,13)
InChIKeyARHVDKZWNOJASM-UHFFFAOYSA-N
MW303.13 g/mol
LogP1.82
Rot. Bonds1

About (2-cyano-4-iodophenyl)thiourea

(2-cyano-4-iodophenyl)thiourea (PubChem CID 91875522) has the molecular formula C8H6IN3S and a molecular weight of 303.13 g/mol. Its IUPAC name is (2-cyano-4-iodophenyl)thiourea.

Molecular Properties

Compound Name(2-cyano-4-iodophenyl)thiourea
PubChem CID91875522
Molecular FormulaC8H6IN3S
Molecular Weight303.13 g/mol
Exact Mass302.93
IUPAC Name(2-cyano-4-iodophenyl)thiourea
SMILESN#Cc1cc(I)ccc1NC(N)=S
InChIInChI=1S/C8H6IN3S/c9-6-1-2-7(12-8(11)13)5(3-6)4-10/h1-3H,(H3,11,12,13)
InChIKeyARHVDKZWNOJASM-UHFFFAOYSA-N
XLogP1.82
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-cyano-4-hydroxyphenyl)thiourea
CID 91875423
N-(2-cyano-4-iodophenyl)formamide
CID 168650901
N-(4-amino-2-cyanophenyl)-4-iodobenzamide
CID 43548881
N-(2-cyano-4-fluorophenyl)-4-iodobenzamide
CID 79952957
(4-bromo-2-cyanophenyl)urea
CID 82708837
(2-iodo-4-methylphenyl)thiourea
CID 44622934
2,4-diiodobenzonitrile
CID 11199048
5-amino-2-(2-cyano-4-iodophenyl)benzonitrile
CID 138665964
5-(carbamothioylamino)-2-cyanobenzoic acid
CID 91875525
[2-(3-cyanoprop-1-ynyl)phenyl]thiourea
CID 170475148
4-(carbamothioylamino)-2-cyanobenzoic acid
CID 91875432
4-(2-amino-4-iodoanilino)benzene-1,2-dicarbonitrile
CID 107787081

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-iodophenyl)thiourea?
The IUPAC name of (2-cyano-4-iodophenyl)thiourea (CID 91875522) is (2-cyano-4-iodophenyl)thiourea.
What is the SMILES notation for (2-cyano-4-iodophenyl)thiourea?
The canonical SMILES for (2-cyano-4-iodophenyl)thiourea is N#Cc1cc(I)ccc1NC(N)=S.
What is the InChIKey of (2-cyano-4-iodophenyl)thiourea?
The InChIKey is ARHVDKZWNOJASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6IN3S/c9-6-1-2-7(12-8(11)13)5(3-6)4-10/h1-3H,(H3,11,12,13).
What are the key properties of (2-cyano-4-iodophenyl)thiourea?
(2-cyano-4-iodophenyl)thiourea has a molecular weight of 303.13 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-iodophenyl)thiourea is sourced from PubChem (CID 91875522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).