2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium

C12H19BrN5S2+ — CID 9238524

IUPAC2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=S)NNC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C12H18BrN5S2/c1-18(2)7-6-14-11(19)16-17-12(20)15-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,1-2H3,(H2,14,16,19)(H2,15,17,20)/p+1
InChIKeyOQVGSGHLMPDXAQ-UHFFFAOYSA-O
MW377.36 g/mol
LogP0.26
Rot. Bonds4

About 2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium

2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium (PubChem CID 9238524) has the molecular formula C12H19BrN5S2+ and a molecular weight of 377.36 g/mol. Its IUPAC name is 2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium
PubChem CID9238524
Molecular FormulaC12H19BrN5S2+
Molecular Weight377.36 g/mol
Exact Mass376.03
IUPAC Name2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=S)NNC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C12H18BrN5S2/c1-18(2)7-6-14-11(19)16-17-12(20)15-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,1-2H3,(H2,14,16,19)(H2,15,17,20)/p+1
InChIKeyOQVGSGHLMPDXAQ-UHFFFAOYSA-O
XLogP0.26
TPSA52.56 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 50.26
H-Bond Donors ≤ 55
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

dimethyl-[2-[(3-methylanilino)carbamothioylamino]ethyl]azanium
CID 8668755
1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
CID 9241025
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
2-[[(2,6-dimethylphenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium
CID 8616850
2-(anilinocarbamothioylamino)ethyl-dimethylazanium
CID 8657059
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium
CID 8619130
1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
CID 92524449
2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8615902
diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium
CID 8619724
1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611367

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium (CID 9238524) is 2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium is C[NH+](C)CCNC(=S)NNC(=S)Nc1cccc(Br)c1.
What is the InChIKey of 2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium?
The InChIKey is OQVGSGHLMPDXAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18BrN5S2/c1-18(2)7-6-14-11(19)16-17-12(20)15-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,1-2H3,(H2,14,16,19)(H2,15,17,20)/p+1.
What are the key properties of 2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium?
2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium has a molecular weight of 377.36 g/mol, XLogP of 0.26, 4 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium is sourced from PubChem (CID 9238524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).