CID 178178238

C13H20NS- — CID 178178238

IUPAC—
SMILESC=[S-](=C)N(CCC)Cc1ccccc1C
InChIInChI=1S/C13H20NS/c1-5-10-14(15(3)4)11-13-9-7-6-8-12(13)2/h6-9H,3-5,10-11H2,1-2H3/q-1
InChIKeyBFTXADVYJWBOHC-UHFFFAOYSA-N
MW222.38 g/mol
LogP2.60
Rot. Bonds5

About CID 178178238

CID 178178238 (PubChem CID 178178238) has the molecular formula C13H20NS- and a molecular weight of 222.38 g/mol.

Molecular Properties

Compound NameCID 178178238
PubChem CID178178238
Molecular FormulaC13H20NS-
Molecular Weight222.38 g/mol
Exact Mass222.13
IUPAC Name—
SMILESC=[S-](=C)N(CCC)Cc1ccccc1C
InChIInChI=1S/C13H20NS/c1-5-10-14(15(3)4)11-13-9-7-6-8-12(13)2/h6-9H,3-5,10-11H2,1-2H3/q-1
InChIKeyBFTXADVYJWBOHC-UHFFFAOYSA-N
XLogP2.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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2-(2-methylphenyl)-N,N-dipropylacetamide
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N-tert-butyl-N-[(2-methylphenyl)methyl]hydroxylamine
CID 90735302
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CID 44719349
N-methyl-N-[(2-methylphenyl)methyl]ethenamine
CID 163372519
2-[[methyl-[(2-methylphenyl)methyl]carbamoyl]-propylamino]acetic acid
CID 61412234
N,N-dimethyl-2-[[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]-propylamino]acetamide
CID 60542879
butane;ethane;1-ethyl-2-methylbenzene;methane
CID 144514138
2-[(2-methylphenyl)methyl-methylsulfonylamino]-N,N-dipropylacetamide
CID 113150551
2-(2-methylphenyl)ethyl-propylcarbamic acid
CID 144705989

Frequently Asked Questions

What is the IUPAC name of CID 178178238?
The IUPAC name of CID 178178238 (CID 178178238) is not available.
What is the SMILES notation for CID 178178238?
The canonical SMILES for CID 178178238 is C=[S-](=C)N(CCC)Cc1ccccc1C.
What is the InChIKey of CID 178178238?
The InChIKey is BFTXADVYJWBOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NS/c1-5-10-14(15(3)4)11-13-9-7-6-8-12(13)2/h6-9H,3-5,10-11H2,1-2H3/q-1.
What are the key properties of CID 178178238?
CID 178178238 has a molecular weight of 222.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178178238 is sourced from PubChem (CID 178178238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).