dimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium

C12H21N4S+ — CID 8668755

IUPACdimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium
SMILESCc1cccc(NNC(=S)NCC[NH+](C)C)c1
InChIInChI=1S/C12H20N4S/c1-10-5-4-6-11(9-10)14-15-12(17)13-7-8-16(2)3/h4-6,9,14H,7-8H2,1-3H3,(H2,13,15,17)/p+1
InChIKeyGUASVEFTAHBOSM-UHFFFAOYSA-O
MW253.40 g/mol
LogP-0.07
Rot. Bonds5

About dimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium

dimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium (PubChem CID 8668755) has the molecular formula C12H21N4S+ and a molecular weight of 253.40 g/mol. Its IUPAC name is dimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium
PubChem CID8668755
Molecular FormulaC12H21N4S+
Molecular Weight253.40 g/mol
Exact Mass253.15
IUPAC Namedimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium
SMILESCc1cccc(NNC(=S)NCC[NH+](C)C)c1
InChIInChI=1S/C12H20N4S/c1-10-5-4-6-11(9-10)14-15-12(17)13-7-8-16(2)3/h4-6,9,14H,7-8H2,1-3H3,(H2,13,15,17)/p+1
InChIKeyGUASVEFTAHBOSM-UHFFFAOYSA-O
XLogP-0.07
TPSA40.53 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.40
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(anilinocarbamothioylamino)ethyl-dimethylazanium
CID 8657059
1-ethyl-3-(3-methylanilino)thiourea
CID 8668738
2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium
CID 9238524
1-(3-methylanilino)-3-prop-2-enylthiourea
CID 8668733
2-[[(2,6-dimethylphenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium
CID 8616850
diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium
CID 8619724
dimethyl-[2-[[4-(3-methylphenoxy)phenyl]carbamothioylamino]ethyl]azanium
CID 8660470
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8615902
dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium
CID 8619130
2-[(2-fluoro-5-methylphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8624815

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium (CID 8668755) is dimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium is Cc1cccc(NNC(=S)NCC[NH+](C)C)c1.
What is the InChIKey of dimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium?
The InChIKey is GUASVEFTAHBOSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20N4S/c1-10-5-4-6-11(9-10)14-15-12(17)13-7-8-16(2)3/h4-6,9,14H,7-8H2,1-3H3,(H2,13,15,17)/p+1.
What are the key properties of dimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium?
dimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium has a molecular weight of 253.40 g/mol, XLogP of -0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium is sourced from PubChem (CID 8668755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).