ethyl N'-[4-(2-aminoethyl)-2-(aminomethyl)phenyl]carbamimidothioate

C12H20N4S — CID 174441540

IUPACethyl N'-[4-(2-aminoethyl)-2-(aminomethyl)phenyl]carbamimidothioate
SMILESCCS/C(N)=N\c1ccc(CCN)cc1CN
InChIInChI=1S/C12H20N4S/c1-2-17-12(15)16-11-4-3-9(5-6-13)7-10(11)8-14/h3-4,7H,2,5-6,8,13-14H2,1H3,(H2,15,16)
InChIKeyNQHXPYYMLZLAAC-UHFFFAOYSA-N
MW252.39 g/mol
LogP1.35
Rot. Bonds5

About ethyl N'-[4-(2-aminoethyl)-2-(aminomethyl)phenyl]carbamimidothioate

ethyl N'-[4-(2-aminoethyl)-2-(aminomethyl)phenyl]carbamimidothioate (PubChem CID 174441540) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is ethyl N'-[4-(2-aminoethyl)-2-(aminomethyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-[4-(2-aminoethyl)-2-(aminomethyl)phenyl]carbamimidothioate
PubChem CID174441540
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Nameethyl N'-[4-(2-aminoethyl)-2-(aminomethyl)phenyl]carbamimidothioate
SMILESCCS/C(N)=N\c1ccc(CCN)cc1CN
InChIInChI=1S/C12H20N4S/c1-2-17-12(15)16-11-4-3-9(5-6-13)7-10(11)8-14/h3-4,7H,2,5-6,8,13-14H2,1H3,(H2,15,16)
InChIKeyNQHXPYYMLZLAAC-UHFFFAOYSA-N
XLogP1.35
TPSA90.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethyl)-2-(aminomethyl)phenol
CID 105433039
2-[3-(aminomethyl)-4-fluorophenyl]ethanamine
CID 55255604
2-[4-(2-aminoethyl)-3-ethylphenyl]ethanamine
CID 55266705
2-[3-[[5-(2-aminoethyl)-2-ethylphenyl]diazenyl]-4-ethylphenyl]ethanamine
CID 164763757
ethyl N'-(2-propan-2-ylphenyl)carbamimidothioate
CID 10537022
ethyl N'-[3-(aminomethyl)-4-piperidin-1-ylphenyl]carbamimidothioate
CID 22981015
2-[2-(aminomethyl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 174494606
2-(aminomethyl)-4-propylphenol
CID 12652118
4-(2-aminoethyl)benzene-1,2-diol;nickel
CID 175198518
CID 159860777
CID 159860777
4-(2-aminoethyl)benzene-1,2-diol;methane
CID 175755753
2-(3-bromo-4-ethylsulfanylphenyl)ethanamine
CID 105424591

Frequently Asked Questions

What is the IUPAC name of ethyl N'-[4-(2-aminoethyl)-2-(aminomethyl)phenyl]carbamimidothioate?
The IUPAC name of ethyl N'-[4-(2-aminoethyl)-2-(aminomethyl)phenyl]carbamimidothioate (CID 174441540) is ethyl N'-[4-(2-aminoethyl)-2-(aminomethyl)phenyl]carbamimidothioate.
What is the SMILES notation for ethyl N'-[4-(2-aminoethyl)-2-(aminomethyl)phenyl]carbamimidothioate?
The canonical SMILES for ethyl N'-[4-(2-aminoethyl)-2-(aminomethyl)phenyl]carbamimidothioate is CCS/C(N)=N\c1ccc(CCN)cc1CN.
What is the InChIKey of ethyl N'-[4-(2-aminoethyl)-2-(aminomethyl)phenyl]carbamimidothioate?
The InChIKey is NQHXPYYMLZLAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-2-17-12(15)16-11-4-3-9(5-6-13)7-10(11)8-14/h3-4,7H,2,5-6,8,13-14H2,1H3,(H2,15,16).
What are the key properties of ethyl N'-[4-(2-aminoethyl)-2-(aminomethyl)phenyl]carbamimidothioate?
ethyl N'-[4-(2-aminoethyl)-2-(aminomethyl)phenyl]carbamimidothioate has a molecular weight of 252.39 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-[4-(2-aminoethyl)-2-(aminomethyl)phenyl]carbamimidothioate is sourced from PubChem (CID 174441540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).