[1-[[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]methyl]cyclohexyl]-dimethylazanium

C17H32N3S+ — CID 11934641

IUPAC[1-[[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]methyl]cyclohexyl]-dimethylazanium
SMILESC[NH+](C)C1(CNC(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)CCCCC1
InChIInChI=1S/C17H31N3S/c1-20(2)17(8-4-3-5-9-17)12-18-16(21)19-15-11-13-6-7-14(15)10-13/h13-15H,3-12H2,1-2H3,(H2,18,19,21)/p+1/t13-,14+,15-/m0/s1
InChIKeyZRCHVVUEFSLPRW-ZNMIVQPWSA-O
MW310.53 g/mol
LogP1.49
Rot. Bonds4

About [1-[[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]methyl]cyclohexyl]-dimethylazanium

[1-[[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]methyl]cyclohexyl]-dimethylazanium (PubChem CID 11934641) has the molecular formula C17H32N3S+ and a molecular weight of 310.53 g/mol. Its IUPAC name is [1-[[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]methyl]cyclohexyl]-dimethylazanium.

Molecular Properties

Compound Name[1-[[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]methyl]cyclohexyl]-dimethylazanium
PubChem CID11934641
Molecular FormulaC17H32N3S+
Molecular Weight310.53 g/mol
Exact Mass310.23
IUPAC Name[1-[[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]methyl]cyclohexyl]-dimethylazanium
SMILESC[NH+](C)C1(CNC(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)CCCCC1
InChIInChI=1S/C17H31N3S/c1-20(2)17(8-4-3-5-9-17)12-18-16(21)19-15-11-13-6-7-14(15)10-13/h13-15H,3-12H2,1-2H3,(H2,18,19,21)/p+1/t13-,14+,15-/m0/s1
InChIKeyZRCHVVUEFSLPRW-ZNMIVQPWSA-O
XLogP1.49
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]methyl]cyclohexyl]-dimethylazanium?
The IUPAC name of [1-[[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]methyl]cyclohexyl]-dimethylazanium (CID 11934641) is [1-[[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]methyl]cyclohexyl]-dimethylazanium.
What is the SMILES notation for [1-[[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]methyl]cyclohexyl]-dimethylazanium?
The canonical SMILES for [1-[[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]methyl]cyclohexyl]-dimethylazanium is C[NH+](C)C1(CNC(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)CCCCC1.
What is the InChIKey of [1-[[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]methyl]cyclohexyl]-dimethylazanium?
The InChIKey is ZRCHVVUEFSLPRW-ZNMIVQPWSA-O. The full InChI is InChI=1S/C17H31N3S/c1-20(2)17(8-4-3-5-9-17)12-18-16(21)19-15-11-13-6-7-14(15)10-13/h13-15H,3-12H2,1-2H3,(H2,18,19,21)/p+1/t13-,14+,15-/m0/s1.
What are the key properties of [1-[[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]methyl]cyclohexyl]-dimethylazanium?
[1-[[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]methyl]cyclohexyl]-dimethylazanium has a molecular weight of 310.53 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]methyl]cyclohexyl]-dimethylazanium is sourced from PubChem (CID 11934641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).