N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]prop-2-en-1-amine iodide

C10H19IN2S — CID 17132950

IUPACN-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]prop-2-en-1-amine iodide
SMILESC=CCNC(SCC)=[N+]1CCCC1.[I-]
InChIInChI=1S/C10H18N2S.HI/c1-3-7-11-10(13-4-2)12-8-5-6-9-12;/h3H,1,4-9H2,2H3;1H
InChIKeyXXUKWPUKMNREFG-UHFFFAOYSA-N
MW326.25 g/mol
LogP-1.32
Rot. Bonds3

About N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]prop-2-en-1-amine iodide

N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]prop-2-en-1-amine iodide (PubChem CID 17132950) has the molecular formula C10H19IN2S and a molecular weight of 326.25 g/mol. Its IUPAC name is N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]prop-2-en-1-amine iodide.

Molecular Properties

Compound NameN-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]prop-2-en-1-amine iodide
PubChem CID17132950
Molecular FormulaC10H19IN2S
Molecular Weight326.25 g/mol
Exact Mass326.03
IUPAC NameN-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]prop-2-en-1-amine iodide
SMILESC=CCNC(SCC)=[N+]1CCCC1.[I-]
InChIInChI=1S/C10H18N2S.HI/c1-3-7-11-10(13-4-2)12-8-5-6-9-12;/h3H,1,4-9H2,2H3;1H
InChIKeyXXUKWPUKMNREFG-UHFFFAOYSA-N
XLogP-1.32
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N,N'-bis(prop-2-enyl)carbamimidothioate;hydroiodide
CID 173452158
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N-prop-2-enylpropanethioamide
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1-ethyl-1-methyl-3-prop-2-enylurea
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1-pentyl-3-prop-2-enyl-1-sulfanylurea
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N-prop-2-enyloctanamide
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2-methyl-N-prop-2-enylpropanamide;dihydrochloride
CID 174572104
(pentylamino) N-prop-2-enylcarbamate
CID 87530951
(2R)-2-methyl-N-prop-2-enylbutanamide
CID 55303611
2-methyl-N-prop-2-enylbutanamide
CID 20811204
2,2-diethyl-N-prop-2-enylbutanethioamide
CID 23622245
methanethiol;prop-2-enylcarbamic acid
CID 175464551

Frequently Asked Questions

What is the IUPAC name of N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]prop-2-en-1-amine iodide?
The IUPAC name of N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]prop-2-en-1-amine iodide (CID 17132950) is N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]prop-2-en-1-amine iodide.
What is the SMILES notation for N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]prop-2-en-1-amine iodide?
The canonical SMILES for N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]prop-2-en-1-amine iodide is C=CCNC(SCC)=[N+]1CCCC1.[I-].
What is the InChIKey of N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]prop-2-en-1-amine iodide?
The InChIKey is XXUKWPUKMNREFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S.HI/c1-3-7-11-10(13-4-2)12-8-5-6-9-12;/h3H,1,4-9H2,2H3;1H.
What are the key properties of N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]prop-2-en-1-amine iodide?
N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]prop-2-en-1-amine iodide has a molecular weight of 326.25 g/mol, XLogP of -1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethylsulfanyl(pyrrolidin-1-ium-1-ylidene)methyl]prop-2-en-1-amine iodide is sourced from PubChem (CID 17132950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).