1-[2-(4-cyanophenyl)ethyl]-3-iodothiourea

C10H10IN3S — CID 145326788

IUPAC1-[2-(4-cyanophenyl)ethyl]-3-iodothiourea
SMILESN#Cc1ccc(CCNC(=S)NI)cc1
InChIInChI=1S/C10H10IN3S/c11-14-10(15)13-6-5-8-1-3-9(7-12)4-2-8/h1-4H,5-6H2,(H2,13,14,15)
InChIKeyWTIPECHQFRBAPQ-UHFFFAOYSA-N
MW331.18 g/mol
LogP1.91
Rot. Bonds3

About 1-[2-(4-cyanophenyl)ethyl]-3-iodothiourea

1-[2-(4-cyanophenyl)ethyl]-3-iodothiourea (PubChem CID 145326788) has the molecular formula C10H10IN3S and a molecular weight of 331.18 g/mol. Its IUPAC name is 1-[2-(4-cyanophenyl)ethyl]-3-iodothiourea.

Molecular Properties

Compound Name1-[2-(4-cyanophenyl)ethyl]-3-iodothiourea
PubChem CID145326788
Molecular FormulaC10H10IN3S
Molecular Weight331.18 g/mol
Exact Mass330.96
IUPAC Name1-[2-(4-cyanophenyl)ethyl]-3-iodothiourea
SMILESN#Cc1ccc(CCNC(=S)NI)cc1
InChIInChI=1S/C10H10IN3S/c11-14-10(15)13-6-5-8-1-3-9(7-12)4-2-8/h1-4H,5-6H2,(H2,13,14,15)
InChIKeyWTIPECHQFRBAPQ-UHFFFAOYSA-N
XLogP1.91
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyanophenyl)ethylcarbamic acid
CID 67243316
4-cyano-N-(2-phenylethylcarbamothioyl)benzamide
CID 22908154
3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid
CID 19926322
4-[2-(methylamino)ethyl]benzonitrile;hydrochloride
CID 134690729
1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea
CID 155436717
N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide
CID 145433441
(3R,4R)-3-N,4-N-bis[2-(4-cyanophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 154961395
4-(2-hydroxyethyl)benzonitrile
CID 2800815
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]benzonitrile
CID 133455339
N-[2-(4-cyanophenyl)ethyl]formamide;ethane
CID 145433256
N-[2-(4-cyanophenyl)ethyl]-2-formylbenzamide
CID 160631823
trans-(1S,3S)-N-[2-(4-cyanophenyl)ethyl]-3-hydroxycyclopentane-1-carboxamide
CID 158144614

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyanophenyl)ethyl]-3-iodothiourea?
The IUPAC name of 1-[2-(4-cyanophenyl)ethyl]-3-iodothiourea (CID 145326788) is 1-[2-(4-cyanophenyl)ethyl]-3-iodothiourea.
What is the SMILES notation for 1-[2-(4-cyanophenyl)ethyl]-3-iodothiourea?
The canonical SMILES for 1-[2-(4-cyanophenyl)ethyl]-3-iodothiourea is N#Cc1ccc(CCNC(=S)NI)cc1.
What is the InChIKey of 1-[2-(4-cyanophenyl)ethyl]-3-iodothiourea?
The InChIKey is WTIPECHQFRBAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN3S/c11-14-10(15)13-6-5-8-1-3-9(7-12)4-2-8/h1-4H,5-6H2,(H2,13,14,15).
What are the key properties of 1-[2-(4-cyanophenyl)ethyl]-3-iodothiourea?
1-[2-(4-cyanophenyl)ethyl]-3-iodothiourea has a molecular weight of 331.18 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyanophenyl)ethyl]-3-iodothiourea is sourced from PubChem (CID 145326788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).