N-ethyl-4-(2-iodobenzoyl)piperazine-1-carbothioamide

C14H18IN3OS — CID 75416071

IUPACN-ethyl-4-(2-iodobenzoyl)piperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(C(=O)c2ccccc2I)CC1
InChIInChI=1S/C14H18IN3OS/c1-2-16-14(20)18-9-7-17(8-10-18)13(19)11-5-3-4-6-12(11)15/h3-6H,2,7-10H2,1H3,(H,16,20)
InChIKeyMAPXOXJDXZXFHJ-UHFFFAOYSA-N
MW403.29 g/mol
LogP1.94
Rot. Bonds2

About N-ethyl-4-(2-iodobenzoyl)piperazine-1-carbothioamide

N-ethyl-4-(2-iodobenzoyl)piperazine-1-carbothioamide (PubChem CID 75416071) has the molecular formula C14H18IN3OS and a molecular weight of 403.29 g/mol. Its IUPAC name is N-ethyl-4-(2-iodobenzoyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-(2-iodobenzoyl)piperazine-1-carbothioamide
PubChem CID75416071
Molecular FormulaC14H18IN3OS
Molecular Weight403.29 g/mol
Exact Mass403.02
IUPAC NameN-ethyl-4-(2-iodobenzoyl)piperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(C(=O)c2ccccc2I)CC1
InChIInChI=1S/C14H18IN3OS/c1-2-16-14(20)18-9-7-17(8-10-18)13(19)11-5-3-4-6-12(11)15/h3-6H,2,7-10H2,1H3,(H,16,20)
InChIKeyMAPXOXJDXZXFHJ-UHFFFAOYSA-N
XLogP1.94
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
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

N-ethyl-4-(2-iodobenzoyl)piperazine-1-carboxamide
CID 47126280
(2-iodophenyl)-piperidin-1-ylmethanone
CID 962070
2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid
CID 43521566
N-[[1-(2-iodobenzoyl)piperidin-4-yl]methyl]acetamide
CID 47042290
(2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one
CID 119299649
2-[4-(2-iodobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543126
4-(2-iodobenzoyl)piperazine-1-sulfonamide
CID 61068450
cyclopropyl-[4-(2-iodobenzoyl)piperazin-1-yl]methanone
CID 46564727
[4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108534189
2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543646
(2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544013
2-methylpropyl 4-(2-iodobenzoyl)piperazine-1-carboxylate
CID 55978583

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-iodobenzoyl)piperazine-1-carbothioamide?
The IUPAC name of N-ethyl-4-(2-iodobenzoyl)piperazine-1-carbothioamide (CID 75416071) is N-ethyl-4-(2-iodobenzoyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-(2-iodobenzoyl)piperazine-1-carbothioamide?
The canonical SMILES for N-ethyl-4-(2-iodobenzoyl)piperazine-1-carbothioamide is CCNC(=S)N1CCN(C(=O)c2ccccc2I)CC1.
What is the InChIKey of N-ethyl-4-(2-iodobenzoyl)piperazine-1-carbothioamide?
The InChIKey is MAPXOXJDXZXFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3OS/c1-2-16-14(20)18-9-7-17(8-10-18)13(19)11-5-3-4-6-12(11)15/h3-6H,2,7-10H2,1H3,(H,16,20).
What are the key properties of N-ethyl-4-(2-iodobenzoyl)piperazine-1-carbothioamide?
N-ethyl-4-(2-iodobenzoyl)piperazine-1-carbothioamide has a molecular weight of 403.29 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-iodobenzoyl)piperazine-1-carbothioamide is sourced from PubChem (CID 75416071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).