3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium

C16H28N3S+ — CID 2210044

IUPAC3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium
SMILESCC[C@@H](C)c1ccc(NC(=S)NCCC[NH+](C)C)cc1
InChIInChI=1S/C16H27N3S/c1-5-13(2)14-7-9-15(10-8-14)18-16(20)17-11-6-12-19(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,20)/p+1/t13-/m1/s1
InChIKeyVXVUCDZPLSGBDD-CYBMUJFWSA-O
MW294.49 g/mol
LogP2.02
Rot. Bonds7

About 3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium

3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium (PubChem CID 2210044) has the molecular formula C16H28N3S+ and a molecular weight of 294.49 g/mol. Its IUPAC name is 3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium
PubChem CID2210044
Molecular FormulaC16H28N3S+
Molecular Weight294.49 g/mol
Exact Mass294.20
IUPAC Name3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium
SMILESCC[C@@H](C)c1ccc(NC(=S)NCCC[NH+](C)C)cc1
InChIInChI=1S/C16H27N3S/c1-5-13(2)14-7-9-15(10-8-14)18-16(20)17-11-6-12-19(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,20)/p+1/t13-/m1/s1
InChIKeyVXVUCDZPLSGBDD-CYBMUJFWSA-O
XLogP2.02
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butan-2-ylphenyl)-3-hexylthiourea
CID 19650766
dimethyl-[2-[[(4-propan-2-ylphenyl)carbamothioylamino]carbamothioylamino]ethyl]azanium
CID 8619130
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 6945123
1-acetamido-3-(4-butan-2-ylphenyl)thiourea
CID 17372241
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea
CID 40621707
2-[(4-tert-butylphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8620616
2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 7470108
1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756521
2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8615902

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium?
The IUPAC name of 3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium (CID 2210044) is 3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium?
The canonical SMILES for 3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium is CC[C@@H](C)c1ccc(NC(=S)NCCC[NH+](C)C)cc1.
What is the InChIKey of 3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium?
The InChIKey is VXVUCDZPLSGBDD-CYBMUJFWSA-O. The full InChI is InChI=1S/C16H27N3S/c1-5-13(2)14-7-9-15(10-8-14)18-16(20)17-11-6-12-19(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,20)/p+1/t13-/m1/s1.
What are the key properties of 3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium?
3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium has a molecular weight of 294.49 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2R)-butan-2-yl]phenyl]carbamothioylamino]propyl-dimethylazanium is sourced from PubChem (CID 2210044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).