diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium

C14H24N3S+ — CID 8619724

IUPACdiethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium
SMILESCC[NH+](CC)CCNC(=S)Nc1cccc(C)c1
InChIInChI=1S/C14H23N3S/c1-4-17(5-2)10-9-15-14(18)16-13-8-6-7-12(3)11-13/h6-8,11H,4-5,9-10H2,1-3H3,(H2,15,16,18)/p+1
InChIKeyDJJIJHDQTIIARQ-UHFFFAOYSA-O
MW266.43 g/mol
LogP1.21
Rot. Bonds6

About diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium

diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium (PubChem CID 8619724) has the molecular formula C14H24N3S+ and a molecular weight of 266.43 g/mol. Its IUPAC name is diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium
PubChem CID8619724
Molecular FormulaC14H24N3S+
Molecular Weight266.43 g/mol
Exact Mass266.17
IUPAC Namediethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium
SMILESCC[NH+](CC)CCNC(=S)Nc1cccc(C)c1
InChIInChI=1S/C14H23N3S/c1-4-17(5-2)10-9-15-14(18)16-13-8-6-7-12(3)11-13/h6-8,11H,4-5,9-10H2,1-3H3,(H2,15,16,18)/p+1
InChIKeyDJJIJHDQTIIARQ-UHFFFAOYSA-O
XLogP1.21
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 51.21
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

1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
dimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium
CID 8668755
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium
CID 9238524
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8659242
1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea
CID 100597037
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 17269871
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 19573015
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium
CID 8660470

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium?
The IUPAC name of diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium (CID 8619724) is diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium?
The canonical SMILES for diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium is CC[NH+](CC)CCNC(=S)Nc1cccc(C)c1.
What is the InChIKey of diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium?
The InChIKey is DJJIJHDQTIIARQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H23N3S/c1-4-17(5-2)10-9-15-14(18)16-13-8-6-7-12(3)11-13/h6-8,11H,4-5,9-10H2,1-3H3,(H2,15,16,18)/p+1.
What are the key properties of diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium?
diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium has a molecular weight of 266.43 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium is sourced from PubChem (CID 8619724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).