[2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium

C21H30N3S+ — CID 8560048

IUPAC[2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1ccccc1CNC(=S)Nc1ccc(C)c(C)c1
InChIInChI=1S/C21H29N3S/c1-5-24(6-2)15-19-10-8-7-9-18(19)14-22-21(25)23-20-12-11-16(3)17(4)13-20/h7-13H,5-6,14-15H2,1-4H3,(H2,22,23,25)/p+1
InChIKeyYUNKFPQEVQVEIH-UHFFFAOYSA-O
MW356.56 g/mol
LogP3.21
Rot. Bonds7

About [2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium

[2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium (PubChem CID 8560048) has the molecular formula C21H30N3S+ and a molecular weight of 356.56 g/mol. Its IUPAC name is [2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium.

Molecular Properties

Compound Name[2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium
PubChem CID8560048
Molecular FormulaC21H30N3S+
Molecular Weight356.56 g/mol
Exact Mass356.22
IUPAC Name[2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1ccccc1CNC(=S)Nc1ccc(C)c(C)c1
InChIInChI=1S/C21H29N3S/c1-5-24(6-2)15-19-10-8-7-9-18(19)14-22-21(25)23-20-12-11-16(3)17(4)13-20/h7-13H,5-6,14-15H2,1-4H3,(H2,22,23,25)/p+1
InChIKeyYUNKFPQEVQVEIH-UHFFFAOYSA-O
XLogP3.21
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.56
LogP ≤ 53.21
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

[2-[[(3,4-dimethylbenzoyl)amino]methyl]phenyl]methyl-diethylazanium
CID 9073183
1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea
CID 4665239
diethyl-[[2-[[(4-methoxyphenyl)methylcarbamothioylamino]methyl]phenyl]methyl]azanium
CID 8560121
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea
CID 8560143
1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591089
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 3859417
1-(4-bromo-3-methylphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100711576
diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium
CID 8619724
1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3836543
1-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)urea
CID 47192222

Frequently Asked Questions

What is the IUPAC name of [2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium?
The IUPAC name of [2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium (CID 8560048) is [2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium.
What is the SMILES notation for [2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium?
The canonical SMILES for [2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium is CC[NH+](CC)Cc1ccccc1CNC(=S)Nc1ccc(C)c(C)c1.
What is the InChIKey of [2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium?
The InChIKey is YUNKFPQEVQVEIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N3S/c1-5-24(6-2)15-19-10-8-7-9-18(19)14-22-21(25)23-20-12-11-16(3)17(4)13-20/h7-13H,5-6,14-15H2,1-4H3,(H2,22,23,25)/p+1.
What are the key properties of [2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium?
[2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium has a molecular weight of 356.56 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3,4-dimethylphenyl)carbamothioylamino]methyl]phenyl]methyl-diethylazanium is sourced from PubChem (CID 8560048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).