ethyl N-[(3-iodophenyl)carbamothioyl]carbamate

C10H11IN2O2S — CID 86625894

IUPACethyl N-[(3-iodophenyl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1cccc(I)c1
InChIInChI=1S/C10H11IN2O2S/c1-2-15-10(14)13-9(16)12-8-5-3-4-7(11)6-8/h3-6H,2H2,1H3,(H2,12,13,14,16)
InChIKeyXPMJOXMWEWLIRQ-UHFFFAOYSA-N
MW350.18 g/mol
LogP2.73
Rot. Bonds2

About ethyl N-[(3-iodophenyl)carbamothioyl]carbamate

ethyl N-[(3-iodophenyl)carbamothioyl]carbamate (PubChem CID 86625894) has the molecular formula C10H11IN2O2S and a molecular weight of 350.18 g/mol. Its IUPAC name is ethyl N-[(3-iodophenyl)carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3-iodophenyl)carbamothioyl]carbamate
PubChem CID86625894
Molecular FormulaC10H11IN2O2S
Molecular Weight350.18 g/mol
Exact Mass349.96
IUPAC Nameethyl N-[(3-iodophenyl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1cccc(I)c1
InChIInChI=1S/C10H11IN2O2S/c1-2-15-10(14)13-9(16)12-8-5-3-4-7(11)6-8/h3-6H,2H2,1H3,(H2,12,13,14,16)
InChIKeyXPMJOXMWEWLIRQ-UHFFFAOYSA-N
XLogP2.73
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
CID 134110152
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate
CID 2823947
ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate
CID 86625912
1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea
CID 139202532
ethyl N-[(3-methylphenyl)carbamoyl]carbamate
CID 59576587
ethyl N-[(3-methoxyphenyl)carbamoyl]carbamate
CID 13221153
ethyl 2-[(3-iodophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537640
[3-(ethoxycarbonylamino)phenyl]carbamic acid
CID 12763081
methyl 2-(3-iodoanilino)-2-oxoacetate
CID 112683075
[2-(3-iodoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014515
ethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate
CID 154638035

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3-iodophenyl)carbamothioyl]carbamate?
The IUPAC name of ethyl N-[(3-iodophenyl)carbamothioyl]carbamate (CID 86625894) is ethyl N-[(3-iodophenyl)carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[(3-iodophenyl)carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[(3-iodophenyl)carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1cccc(I)c1.
What is the InChIKey of ethyl N-[(3-iodophenyl)carbamothioyl]carbamate?
The InChIKey is XPMJOXMWEWLIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN2O2S/c1-2-15-10(14)13-9(16)12-8-5-3-4-7(11)6-8/h3-6H,2H2,1H3,(H2,12,13,14,16).
What are the key properties of ethyl N-[(3-iodophenyl)carbamothioyl]carbamate?
ethyl N-[(3-iodophenyl)carbamothioyl]carbamate has a molecular weight of 350.18 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3-iodophenyl)carbamothioyl]carbamate is sourced from PubChem (CID 86625894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).