(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carbothioamide

C21H25NS — CID 162754737

IUPAC(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carbothioamide
SMILESCC/C=C1/C2CC3(C(N)=S)CC4(c5ccccc5)CC1C4(C2)C3
InChIInChI=1S/C21H25NS/c1-2-6-16-14-9-19(18(22)23)12-20(15-7-4-3-5-8-15)11-17(16)21(20,10-14)13-19/h3-8,14,17H,2,9-13H2,1H3,(H2,22,23)/b16-6-
InChIKeyQRGWDLBGWYQFJR-SOFYXZRVSA-N
MW323.51 g/mol
LogP4.76
Rot. Bonds3

About (6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carbothioamide

(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carbothioamide (PubChem CID 162754737) has the molecular formula C21H25NS and a molecular weight of 323.51 g/mol. Its IUPAC name is (6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carbothioamide.

Molecular Properties

Compound Name(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carbothioamide
PubChem CID162754737
Molecular FormulaC21H25NS
Molecular Weight323.51 g/mol
Exact Mass323.17
IUPAC Name(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carbothioamide
SMILESCC/C=C1/C2CC3(C(N)=S)CC4(c5ccccc5)CC1C4(C2)C3
InChIInChI=1S/C21H25NS/c1-2-6-16-14-9-19(18(22)23)12-20(15-7-4-3-5-8-15)11-17(16)21(20,10-14)13-19/h3-8,14,17H,2,9-13H2,1H3,(H2,22,23)/b16-6-
InChIKeyQRGWDLBGWYQFJR-SOFYXZRVSA-N
XLogP4.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carbothioamide with MolForge

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Related Compounds

molecular hydrogen;(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide
CID 162525571
(6E)-3-phenyl-6-propylidenetetracyclo[5.2.1.03,8.05,8]decane-1-carboxamide
CID 162525467
formaldehyde;methyl (6E)-6-butylidene-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate
CID 162754516
(6Z)-3-phenyl-6-prop-2-enylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylic acid
CID 162754674
3-phenyl-6-propylideneadamantane-1-carboxamide
CID 166909043
3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide
CID 162754583
3-ethyl-6,6-dimethyl-3-phenylbicyclo[3.2.1]octane-1-carbothioamide;molecular hydrogen
CID 162754582
3-(2,2-difluoroethyl)-7-ethyl-5-phenylbicyclo[3.3.1]nonane-1-carbothioamide
CID 162525470
6-ethoxy-3-phenyladamantane-1-carbothioamide
CID 162526146
(6E)-3,7-dimethyl-1-phenyl-6-propylidenebicyclo[3.3.1]nonane-3-carboxylic acid
CID 162525699
(6E)-6-ethylidene-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide
CID 162526016
6-(methylsulfanylmethyl)-3-phenyladamantane-1-carbothioamide
CID 162525229

Frequently Asked Questions

What is the IUPAC name of (6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carbothioamide?
The IUPAC name of (6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carbothioamide (CID 162754737) is (6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carbothioamide.
What is the SMILES notation for (6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carbothioamide?
The canonical SMILES for (6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carbothioamide is CC/C=C1/C2CC3(C(N)=S)CC4(c5ccccc5)CC1C4(C2)C3.
What is the InChIKey of (6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carbothioamide?
The InChIKey is QRGWDLBGWYQFJR-SOFYXZRVSA-N. The full InChI is InChI=1S/C21H25NS/c1-2-6-16-14-9-19(18(22)23)12-20(15-7-4-3-5-8-15)11-17(16)21(20,10-14)13-19/h3-8,14,17H,2,9-13H2,1H3,(H2,22,23)/b16-6-.
What are the key properties of (6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carbothioamide?
(6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carbothioamide has a molecular weight of 323.51 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-3-phenyl-6-propylidenetetracyclo[5.3.1.03,9.05,9]undecane-1-carbothioamide is sourced from PubChem (CID 162754737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).