2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium

C12H19FN3S+ — CID 8624815

IUPAC2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium
SMILESCc1ccc(F)c(NC(=S)NCC[NH+](C)C)c1
InChIInChI=1S/C12H18FN3S/c1-9-4-5-10(13)11(8-9)15-12(17)14-6-7-16(2)3/h4-5,8H,6-7H2,1-3H3,(H2,14,15,17)/p+1
InChIKeyZLIZKGJTVYBSJJ-UHFFFAOYSA-O
MW256.37 g/mol
LogP0.57
Rot. Bonds4

About 2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium

2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium (PubChem CID 8624815) has the molecular formula C12H19FN3S+ and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium
PubChem CID8624815
Molecular FormulaC12H19FN3S+
Molecular Weight256.37 g/mol
Exact Mass256.13
IUPAC Name2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium
SMILESCc1ccc(F)c(NC(=S)NCC[NH+](C)C)c1
InChIInChI=1S/C12H18FN3S/c1-9-4-5-10(13)11(8-9)15-12(17)14-6-7-16(2)3/h4-5,8H,6-7H2,1-3H3,(H2,14,15,17)/p+1
InChIKeyZLIZKGJTVYBSJJ-UHFFFAOYSA-O
XLogP0.57
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea
CID 8624786
2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 6945123
1-(2-fluoro-5-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364863
1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19687244
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
dimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium
CID 8668755
2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium
CID 8617103
1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673518
1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 113218323
dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium
CID 8660470
1-(2-fluoro-5-methoxyphenyl)-3-propylthiourea
CID 115687541
1-(3-chlorophenyl)-3-(2-fluoro-5-methylphenyl)thiourea
CID 19687203

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium (CID 8624815) is 2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium is Cc1ccc(F)c(NC(=S)NCC[NH+](C)C)c1.
What is the InChIKey of 2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium?
The InChIKey is ZLIZKGJTVYBSJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18FN3S/c1-9-4-5-10(13)11(8-9)15-12(17)14-6-7-16(2)3/h4-5,8H,6-7H2,1-3H3,(H2,14,15,17)/p+1.
What are the key properties of 2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium?
2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium has a molecular weight of 256.37 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium is sourced from PubChem (CID 8624815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).